CID 387895

Nsc682126

Structural Information

Molecular Formula
C13H13N3
SMILES
CC1=NC2=NC3=CC=CC=C3N2C(=CC1)C
InChI
InChI=1S/C13H13N3/c1-9-7-8-10(2)16-12-6-4-3-5-11(12)15-13(16)14-9/h3-6,8H,7H2,1-2H3
InChIKey
UAURZPISUFTHHL-UHFFFAOYSA-N
Compound name
2,5-dimethyl-3H-[1,3]diazepino[1,2-a]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.11095 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.11823 145.1
[M+Na]+ 234.10017 156.7
[M-H]- 210.10367 149.3
[M+NH4]+ 229.14477 163.6
[M+K]+ 250.07411 155.2
[M+H-H2O]+ 194.10821 137.4
[M+HCOO]- 256.10915 165.9
[M+CH3COO]- 270.12480 158.4
[M+Na-2H]- 232.08562 152.9
[M]+ 211.11040 145.9
[M]- 211.11150 145.9
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.