CID 302305

39222-68-9

Structural Information

Molecular Formula
C21H21ClN2O
SMILES
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=CC=CC=C4)C(=O)C1)C
InChI
InChI=1S/C21H21ClN2O/c1-21(2)11-17-19(18(25)12-21)20(13-6-4-3-5-7-13)24-16-10-14(22)8-9-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3
InChIKey
HPENASYRRYAWPO-UHFFFAOYSA-N
Compound name
3-chloro-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13425 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14153 185.3
[M+Na]+ 375.12347 194.4
[M-H]- 351.12697 189.3
[M+NH4]+ 370.16807 198.8
[M+K]+ 391.09741 189.2
[M+H-H2O]+ 335.13151 176.5
[M+HCOO]- 397.13245 193.0
[M+CH3COO]- 411.14810 193.8
[M+Na-2H]- 373.10892 188.3
[M]+ 352.13370 179.8
[M]- 352.13480 179.8
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.