CID 16227616

923168-29-0

Structural Information

Molecular Formula
C12H10ClF3N2O2
SMILES
C1C(N(C2=CC=CC=C2NC1=O)C(=O)CCl)C(F)(F)F
InChI
InChI=1S/C12H10ClF3N2O2/c13-6-11(20)18-8-4-2-1-3-7(8)17-10(19)5-9(18)12(14,15)16/h1-4,9H,5-6H2,(H,17,19)
InChIKey
ABQWGXXZGDJLIX-UHFFFAOYSA-N
Compound name
5-(2-chloroacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0383 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04558 152.7
[M+Na]+ 329.02752 161.6
[M-H]- 305.03102 150.8
[M+NH4]+ 324.07212 165.9
[M+K]+ 345.00146 160.5
[M+H-H2O]+ 289.03556 143.8
[M+HCOO]- 351.03650 160.2
[M+CH3COO]- 365.05215 199.7
[M+Na-2H]- 327.01297 156.2
[M]+ 306.03775 146.2
[M]- 306.03885 146.2
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.