CID 302308

Nsc186219

Structural Information

Molecular Formula
C21H22ClN3O2
SMILES
CC1(CCC2=C(C1)NC3=C(C=C(C=C3)Cl)NC2C4=CC=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C21H22ClN3O2/c1-21(2)10-9-16-19(12-21)23-17-8-5-14(22)11-18(17)24-20(16)13-3-6-15(7-4-13)25(26)27/h3-8,11,20,23-24H,9-10,12H2,1-2H3
InChIKey
SEZYNTUGGDUUHM-UHFFFAOYSA-N
Compound name
3-chloro-9,9-dimethyl-6-(4-nitrophenyl)-5,6,7,8,10,11-hexahydrobenzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.14005 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14733 192.9
[M+Na]+ 406.12927 199.2
[M-H]- 382.13277 196.4
[M+NH4]+ 401.17387 204.0
[M+K]+ 422.10321 191.6
[M+H-H2O]+ 366.13731 187.9
[M+HCOO]- 428.13825 200.9
[M+CH3COO]- 442.15390 210.3
[M+Na-2H]- 404.11472 197.4
[M]+ 383.13950 185.6
[M]- 383.14060 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.