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]+ 247.107726 152.0
[M+Na]+ 269.089668 158.2
[M-H]- 245.093174 155.1
[M+NH4]+ 264.134273 164.5
[M+K]+ 285.063608 159.9
[M+H-H2O]+ 229.097710 144.1
[M+HCOO]- 291.098651 169.0
[M+CH3COO]- 305.114301 190.7
[M+Na-2H]- 267.075116 155.3
[M]+ 246.09990142 147.8
[M]- 246.10099858 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.