CID 6156668

Nsc628520

Structural Information

Molecular Formula
C17H16BrNO4
SMILES
COC1=C(C=C(C(=C1)/C(=C/C2=CC=CC=C2N)/C(=O)O)Br)OC
InChI
InChI=1S/C17H16BrNO4/c1-22-15-8-11(13(18)9-16(15)23-2)12(17(20)21)7-10-5-3-4-6-14(10)19/h3-9H,19H2,1-2H3,(H,20,21)/b12-7-
InChIKey
HBRDSOSFAYIWIT-GHXNOFRVSA-N
Compound name
(Z)-3-(2-aminophenyl)-2-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.02628 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03356 178.6
[M+Na]+ 400.01550 188.0
[M-H]- 376.01900 186.0
[M+NH4]+ 395.06010 193.0
[M+K]+ 415.98944 176.1
[M+H-H2O]+ 360.02354 176.1
[M+HCOO]- 422.02448 197.1
[M+CH3COO]- 436.04013 213.9
[M+Na-2H]- 398.00095 179.5
[M]+ 377.02573 197.8
[M]- 377.02683 197.8
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.