CID 44191

62903-57-5

Structural Information

Molecular Formula
C13H12ClF3N2O2
SMILES
CC(C(F)(F)F)OC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C
InChI
InChI=1S/C13H12ClF3N2O2/c1-7(13(15,16)17)21-12-9-5-8(14)3-4-10(9)19(2)11(20)6-18-12/h3-5,7H,6H2,1-2H3
InChIKey
ZENMZLBNOCJXSX-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-5-(1,1,1-trifluoropropan-2-yloxy)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.05392 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06120 156.1
[M+Na]+ 343.04314 166.6
[M-H]- 319.04664 156.0
[M+NH4]+ 338.08774 169.9
[M+K]+ 359.01708 166.6
[M+H-H2O]+ 303.05118 146.9
[M+HCOO]- 365.05212 165.9
[M+CH3COO]- 379.06777 206.4
[M+Na-2H]- 341.02859 159.8
[M]+ 320.05337 154.1
[M]- 320.05447 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.