CID 353511

Brn 5955214

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1CN=C(C=C(N1)C(=O)O)C2=CC=CC=C2O
InChI
InChI=1S/C12H12N2O3/c15-11-4-2-1-3-8(11)9-7-10(12(16)17)14-6-5-13-9/h1-4,7,14-15H,5-6H2,(H,16,17)
InChIKey
WXKSGLPCANJIQS-UHFFFAOYSA-N
Compound name
5-(2-hydroxyphenyl)-2,3-dihydro-1H-1,4-diazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 148.8
[M+Na]+ 255.07402 154.1
[M-H]- 231.07752 150.4
[M+NH4]+ 250.11862 160.8
[M+K]+ 271.04796 155.1
[M+H-H2O]+ 215.08206 141.1
[M+HCOO]- 277.08300 164.7
[M+CH3COO]- 291.09865 184.5
[M+Na-2H]- 253.05947 152.7
[M]+ 232.08425 142.2
[M]- 232.08535 142.2
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.