CID 135429894

78842-07-6

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CCOC(=O)C1=CNC2=CC=CC=C2N=C1N
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15)
InChIKey
JQUOUDGGGAKTDU-UHFFFAOYSA-N
Compound name
ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 148.8
[M+Na]+ 254.08999 155.8
[M-H]- 230.09349 150.8
[M+NH4]+ 249.13459 163.3
[M+K]+ 270.06393 157.1
[M+H-H2O]+ 214.09803 141.3
[M+HCOO]- 276.09897 167.8
[M+CH3COO]- 290.11462 191.9
[M+Na-2H]- 252.07544 154.9
[M]+ 231.10022 145.5
[M]- 231.10132 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.