CID 3048874

K 12232

Structural Information

Molecular Formula
C13H14ClN3O
SMILES
C1CCN(C1)C2=NC3=CC=CC=C3N(C(=O)C2)Cl
InChI
InChI=1S/C13H14ClN3O/c14-17-11-6-2-1-5-10(11)15-12(9-13(17)18)16-7-3-4-8-16/h1-2,5-6H,3-4,7-9H2
InChIKey
RMMRJSFOELPVLP-UHFFFAOYSA-N
Compound name
1-chloro-4-pyrrolidin-1-yl-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.08255 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.089826 157.7
[M+Na]+ 286.071768 166.4
[M-H]- 262.075274 162.0
[M+NH4]+ 281.116373 173.1
[M+K]+ 302.045708 164.4
[M+H-H2O]+ 246.079810 147.7
[M+HCOO]- 308.080751 170.2
[M+CH3COO]- 322.096401 168.5
[M+Na-2H]- 284.057216 160.3
[M]+ 263.08200142 153.8
[M]- 263.08309858 153.8
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.