CID 353511

1h-1,4-diazepine-7-carboxylic acid, 2,3-dihydro-5-(2-hydroxyphenyl)-

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]+ 233.092076 148.8
[M+Na]+ 255.074018 154.1
[M-H]- 231.077524 150.4
[M+NH4]+ 250.118623 160.8
[M+K]+ 271.047958 155.1
[M+H-H2O]+ 215.082060 141.1
[M+HCOO]- 277.083001 164.7
[M+CH3COO]- 291.098651 184.5
[M+Na-2H]- 253.059466 152.7
[M]+ 232.08425142 142.2
[M]- 232.08534858 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.