CID 3044504

57435-91-3

Structural Information

Molecular Formula
C15H15N3O2
SMILES
CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=C(C=C3)OC
InChI
InChI=1S/C15H15N3O2/c1-9-14-12(7-16-9)18-13(19)8-17-15(14)10-3-5-11(20-2)6-4-10/h3-7,16H,8H2,1-2H3,(H,18,19)
InChIKey
PGIFRZNPKQWGCQ-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-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

269.11642 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12370 162.3
[M+Na]+ 292.10564 170.7
[M-H]- 268.10914 165.5
[M+NH4]+ 287.15024 175.6
[M+K]+ 308.07958 168.9
[M+H-H2O]+ 252.11368 153.5
[M+HCOO]- 314.11462 178.7
[M+CH3COO]- 328.13027 172.7
[M+Na-2H]- 290.09109 164.9
[M]+ 269.11587 158.6
[M]- 269.11697 158.6
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.