CID 302315

Nsc186226

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
CC1(CC2=C(C(NC3=C(N2)C=CC(=C3)Cl)C4=CC=C(C=C4)OC)C(=O)C1)C
InChI
InChI=1S/C22H23ClN2O2/c1-22(2)11-18-20(19(26)12-22)21(13-4-7-15(27-3)8-5-13)25-17-10-14(23)6-9-16(17)24-18/h4-10,21,24-25H,11-12H2,1-3H3
InChIKey
YBGMYVSWZOKLOY-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methoxyphenyl)-9,9-dimethyl-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

382.1448 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15208 192.6
[M+Na]+ 405.13402 201.8
[M-H]- 381.13752 196.7
[M+NH4]+ 400.17862 205.1
[M+K]+ 421.10796 197.5
[M+H-H2O]+ 365.14206 183.7
[M+HCOO]- 427.14300 199.9
[M+CH3COO]- 441.15865 200.8
[M+Na-2H]- 403.11947 194.5
[M]+ 382.14425 189.1
[M]- 382.14535 189.1
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.