CID 3671479

Ethyl 4-amino-2-methyl-1h-1,5-benzodiazepine-3-carboxylate

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CCOC(=O)C1=C(NC2=CC=CC=C2N=C1N)C
InChI
InChI=1S/C13H15N3O2/c1-3-18-13(17)11-8(2)15-9-6-4-5-7-10(9)16-12(11)14/h4-7,15H,3H2,1-2H3,(H2,14,16)
InChIKey
GPILVEXLISFHOO-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

245.11642 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 153.5
[M+Na]+ 268.10564 160.9
[M-H]- 244.10914 155.7
[M+NH4]+ 263.15024 167.8
[M+K]+ 284.07958 162.1
[M+H-H2O]+ 228.11368 146.1
[M+HCOO]- 290.11462 172.2
[M+CH3COO]- 304.13027 195.9
[M+Na-2H]- 266.09109 158.3
[M]+ 245.11587 150.9
[M]- 245.11697 150.9
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.