CID 198359

57435-84-4

Structural Information

Molecular Formula
C14H13N3O
SMILES
CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3
InChI
InChI=1S/C14H13N3O/c1-9-13-11(7-15-9)17-12(18)8-16-14(13)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,17,18)
InChIKey
USVSPFRJTFLOCQ-UHFFFAOYSA-N
Compound name
6-methyl-5-phenyl-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

2
Patents

239.10587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.11315 154.7
[M+Na]+ 262.09509 162.8
[M-H]- 238.09859 157.7
[M+NH4]+ 257.13969 169.0
[M+K]+ 278.06903 160.5
[M+H-H2O]+ 222.10313 146.0
[M+HCOO]- 284.10407 171.3
[M+CH3COO]- 298.11972 165.3
[M+Na-2H]- 260.08054 158.4
[M]+ 239.10532 148.9
[M]- 239.10642 148.9
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