CID 3044509

Brn 0619474

Structural Information

Molecular Formula
C16H17N3O
SMILES
CC1=C2C(=CN1C)N(C(=O)CN=C2C3=CC=CC=C3)C
InChI
InChI=1S/C16H17N3O/c1-11-15-13(10-18(11)2)19(3)14(20)9-17-16(15)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
InChIKey
OAPPWYBWEBBUHY-UHFFFAOYSA-N
Compound name
1,6,7-trimethyl-5-phenyl-3H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13718 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14446 163.3
[M+Na]+ 290.12640 176.1
[M+NH4]+ 285.17100 170.2
[M+K]+ 306.10034 171.9
[M-H]- 266.12990 165.8
[M+Na-2H]- 288.11185 169.4
[M]+ 267.13663 165.9
[M]- 267.13773 165.9
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

No patent data available for this compound.