CID 44192

62903-59-7

Structural Information

Molecular Formula
C13H11ClN2O2
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)OCC#C
InChI
InChI=1S/C13H11ClN2O2/c1-3-6-18-13-10-7-9(14)4-5-11(10)16(2)12(17)8-15-13/h1,4-5,7H,6,8H2,2H3
InChIKey
NUIHNVRJVSYJRB-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-5-prop-2-ynoxy-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0509 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05818 149.6
[M+Na]+ 285.04012 161.7
[M-H]- 261.04362 150.9
[M+NH4]+ 280.08472 163.5
[M+K]+ 301.01406 159.2
[M+H-H2O]+ 245.04816 136.9
[M+HCOO]- 307.04910 159.7
[M+CH3COO]- 321.06475 160.0
[M+Na-2H]- 283.02557 153.7
[M]+ 262.05035 145.5
[M]- 262.05145 145.5
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.