CID 438865

2,4,8-trimethyl-1h-1,5-benzodiazepine

Structural Information

Molecular Formula
C12H14N2
SMILES
CC1=CC2=C(C=C1)N=C(C=C(N2)C)C
InChI
InChI=1S/C12H14N2/c1-8-4-5-11-12(6-8)14-10(3)7-9(2)13-11/h4-7,14H,1-3H3
InChIKey
LXMSTGIQNNQRRN-UHFFFAOYSA-N
Compound name
2,4,8-trimethyl-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

186.11569 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.122966 138.1
[M+Na]+ 209.104908 146.8
[M-H]- 185.108414 140.6
[M+NH4]+ 204.149513 155.4
[M+K]+ 225.078848 146.8
[M+H-H2O]+ 169.112950 131.7
[M+HCOO]- 231.113891 157.0
[M+CH3COO]- 245.129541 150.6
[M+Na-2H]- 207.090356 145.2
[M]+ 186.11514142 135.3
[M]- 186.11623858 135.3
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

No patent data available for this compound.