CID 287892

2,4-dimethyl-3h-1,5-benzodiazepine

Structural Information

Molecular Formula
C11H12N2
SMILES
CC1=NC2=CC=CC=C2N=C(C1)C
InChI
InChI=1S/C11H12N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-6H,7H2,1-2H3
InChIKey
KSFDHSSNYJNHAN-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

172.10005 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.10733 132.8
[M+Na]+ 195.08927 141.5
[M-H]- 171.09277 136.4
[M+NH4]+ 190.13387 151.0
[M+K]+ 211.06321 142.3
[M+H-H2O]+ 155.09731 126.2
[M+HCOO]- 217.09825 153.5
[M+CH3COO]- 231.11390 146.1
[M+Na-2H]- 193.07472 141.6
[M]+ 172.09950 131.0
[M]- 172.10060 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe