PubChemLite - Quinacrine mustard (C23H28Cl3N3O)

Structural Information

Molecular Formula

SMILES

CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC

InChI

InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)

InChIKey

UKOBAUFLOGFCMV-UHFFFAOYSA-N

Compound name

1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine

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]+	468.13708	208.4
[M+Na]+	490.11902	216.1
[M-H]-	466.12252	210.8
[M+NH4]+	485.16362	219.5
[M+K]+	506.09296	208.6
[M+H-H2O]+	450.12706	200.5
[M+HCOO]-	512.12800	214.5
[M+CH3COO]-	526.14365	241.8
[M+Na-2H]-	488.10447	210.2
[M]+	467.12925	218.7
[M]-	467.13035	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.13708

208.4

[M+Na]+

490.11902

216.1

[M-H]-

466.12252

210.8

[M+NH4]+

485.16362

219.5

[M+K]+

506.09296

208.6

[M+H-H2O]+

450.12706

200.5

[M+HCOO]-

512.12800

214.5

[M+CH3COO]-

526.14365

241.8

[M+Na-2H]-

488.10447

210.2

[M]+

467.12925

218.7

[M]-

467.13035

218.7

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

Quinacrine mustard

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe