PubChemLite - Brn 5837330 (C19H27N5O5S)

Structural Information

Molecular Formula

SMILES

CCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

InChI

InChI=1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3

InChIKey

JONYPUKQVRMTRD-UHFFFAOYSA-N

Compound name

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-1-N-propylbenzene-1,3-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]+	438.18056	204.8
[M+Na]+	460.16250	205.0
[M-H]-	436.16600	212.1
[M+NH4]+	455.20710	212.2
[M+K]+	476.13644	194.1
[M+H-H2O]+	420.17054	203.3
[M+HCOO]-	482.17148	225.9
[M+CH3COO]-	496.18713	227.8
[M+Na-2H]-	458.14795	208.6
[M]+	437.17273	205.9
[M]-	437.17383	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18056

204.8

[M+Na]+

460.16250

205.0

[M-H]-

436.16600

212.1

[M+NH4]+

455.20710

212.2

[M+K]+

476.13644

194.1

[M+H-H2O]+

420.17054

203.3

[M+HCOO]-

482.17148

225.9

[M+CH3COO]-

496.18713

227.8

[M+Na-2H]-

458.14795

208.6

[M]+

437.17273

205.9

[M]-

437.17383

205.9

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

Brn 5837330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe