CID 3069504

Pyrrolo(3,4-e)-1,4-diazepin-2(1h)-one, 3,7-dihydro-8-chloro-6,7-dimethyl-5-phenyl-

Structural Information

Molecular Formula
C15H14ClN3O
SMILES
CC1=C2C(=C(N1C)Cl)NC(=O)CN=C2C3=CC=CC=C3
InChI
InChI=1S/C15H14ClN3O/c1-9-12-13(10-6-4-3-5-7-10)17-8-11(20)18-14(12)15(16)19(9)2/h3-7H,8H2,1-2H3,(H,18,20)
InChIKey
GXNQGPHPYBLHAL-UHFFFAOYSA-N
Compound name
8-chloro-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.08255 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08983 164.7
[M+Na]+ 310.07177 176.0
[M-H]- 286.07527 169.0
[M+NH4]+ 305.11637 179.3
[M+K]+ 326.04571 172.9
[M+H-H2O]+ 270.07981 155.6
[M+HCOO]- 332.08075 178.0
[M+CH3COO]- 346.09640 175.9
[M+Na-2H]- 308.05722 166.6
[M]+ 287.08200 163.5
[M]- 287.08310 163.5
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

patents stripe