CID 3044503

Brn 0620124

Structural Information

Molecular Formula
C14H12ClN3O
SMILES
CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3Cl
InChI
InChI=1S/C14H12ClN3O/c1-8-13-11(6-16-8)18-12(19)7-17-14(13)9-4-2-3-5-10(9)15/h2-6,16H,7H2,1H3,(H,18,19)
InChIKey
LWDTYCUQPUDXBP-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0669 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07418 160.8
[M+Na]+ 296.05612 171.2
[M-H]- 272.05962 163.6
[M+NH4]+ 291.10072 175.0
[M+K]+ 312.03006 167.6
[M+H-H2O]+ 256.06416 151.8
[M+HCOO]- 318.06510 173.0
[M+CH3COO]- 332.08075 171.4
[M+Na-2H]- 294.04157 163.4
[M]+ 273.06635 157.2
[M]- 273.06745 157.2
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.