Pyrazoloacridine (C19H21N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=N1)C=C(C=C4)OC

InChI

InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3

InChIKey

HZCWPKGYTCJSEB-UHFFFAOYSA-N

Compound name

3-(4-methoxy-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	368.171706	184.9
[M+Na]+	390.153648	192.0
[M-H]-	366.157154	187.2
[M+NH4]+	385.198253	197.2
[M+K]+	406.127588	183.3
[M+H-H2O]+	350.161690	179.6
[M+HCOO]-	412.162631	203.0
[M+CH3COO]-	426.178281	218.5
[M+Na-2H]-	388.139096	193.0
[M]+	367.16388142	188.8
[M]-	367.16497858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.171706

184.9

[M+Na]+

390.153648

192.0

[M-H]-

366.157154

187.2

[M+NH4]+

385.198253

197.2

[M+K]+

406.127588

183.3

[M+H-H2O]+

350.161690

179.6

[M+HCOO]-

412.162631

203.0

[M+CH3COO]-

426.178281

218.5

[M+Na-2H]-

388.139096

193.0

[M]+

367.16388142

188.8

[M]-

367.16497858

188.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pyrazoloacridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe