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]+ 187.12297 138.1
[M+Na]+ 209.10491 146.8
[M-H]- 185.10841 140.6
[M+NH4]+ 204.14951 155.4
[M+K]+ 225.07885 146.8
[M+H-H2O]+ 169.11295 131.7
[M+HCOO]- 231.11389 157.0
[M+CH3COO]- 245.12954 150.6
[M+Na-2H]- 207.09036 145.2
[M]+ 186.11514 135.3
[M]- 186.11624 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.