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]+ 288.089826 164.7
[M+Na]+ 310.071768 176.0
[M-H]- 286.075274 169.0
[M+NH4]+ 305.116373 179.3
[M+K]+ 326.045708 172.9
[M+H-H2O]+ 270.079810 155.6
[M+HCOO]- 332.080751 178.0
[M+CH3COO]- 346.096401 175.9
[M+Na-2H]- 308.057216 166.6
[M]+ 287.08200142 163.5
[M]- 287.08309858 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