CID 20191

Azo-mustard

Structural Information

Molecular Formula
C18H19Cl2N3O2
SMILES
CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKey
JRQFCUCILBFUNR-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

379.08542 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09270 189.3
[M+Na]+ 402.07464 196.3
[M-H]- 378.07814 197.7
[M+NH4]+ 397.11924 203.0
[M+K]+ 418.04858 191.1
[M+H-H2O]+ 362.08268 181.5
[M+HCOO]- 424.08362 207.5
[M+CH3COO]- 438.09927 228.4
[M+Na-2H]- 400.06009 191.2
[M]+ 379.08487 196.5
[M]- 379.08597 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe