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]+ 246.123696 153.5
[M+Na]+ 268.105638 160.9
[M-H]- 244.109144 155.7
[M+NH4]+ 263.150243 167.8
[M+K]+ 284.079578 162.1
[M+H-H2O]+ 228.113680 146.1
[M+HCOO]- 290.114621 172.2
[M+CH3COO]- 304.130271 195.9
[M+Na-2H]- 266.091086 158.3
[M]+ 245.11587142 150.9
[M]- 245.11696858 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.