CID 135554468

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

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CN1CCN=C(C=C1C(=O)O)C2=CC=CC=C2O
InChI
InChI=1S/C13H14N2O3/c1-15-7-6-14-10(8-11(15)13(17)18)9-4-2-3-5-12(9)16/h2-5,8,16H,6-7H2,1H3,(H,17,18)
InChIKey
AMSVINIKSJSDEH-UHFFFAOYSA-N
Compound name
7-(2-hydroxyphenyl)-4-methyl-2,3-dihydro-1,4-diazepine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 152.0
[M+Na]+ 269.08967 158.2
[M-H]- 245.09317 155.1
[M+NH4]+ 264.13427 164.5
[M+K]+ 285.06361 159.9
[M+H-H2O]+ 229.09771 144.1
[M+HCOO]- 291.09865 169.0
[M+CH3COO]- 305.11430 190.7
[M+Na-2H]- 267.07512 155.3
[M]+ 246.09990 147.8
[M]- 246.10100 147.8
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.