CID 3077052

Brn 4339520

Structural Information

Molecular Formula
C24H27ClN4O2
SMILES
C1CCC2(C1)C3CCCC3=NC4=CC=CC=C4N2CCNC5=C(C=C(C=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C24H27ClN4O2/c25-19-16-17(29(30)31)10-11-21(19)26-14-15-28-23-9-2-1-7-22(23)27-20-8-5-6-18(20)24(28)12-3-4-13-24/h1-2,7,9-11,16,18,26H,3-6,8,12-15H2
InChIKey
AZHGMAOBEQZZKG-UHFFFAOYSA-N
Compound name
2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.18225 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.18953 210.6
[M+Na]+ 461.17147 215.1
[M-H]- 437.17497 218.5
[M+NH4]+ 456.21607 223.4
[M+K]+ 477.14541 206.5
[M+H-H2O]+ 421.17951 204.0
[M+HCOO]- 483.18045 222.5
[M+CH3COO]- 497.19610 223.3
[M+Na-2H]- 459.15692 211.6
[M]+ 438.18170 204.7
[M]- 438.18280 204.7
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.