CID 6480672

2-[1-(4-hydroxy-3-methoxy-phenyl)-2-nitro-propyl]sulfanylbenzoic acid

Structural Information

Molecular Formula
C17H17NO6S
SMILES
CC(C(C1=CC(=C(C=C1)O)OC)SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H17NO6S/c1-10(18(22)23)16(11-7-8-13(19)14(9-11)24-2)25-15-6-4-3-5-12(15)17(20)21/h3-10,16,19H,1-2H3,(H,20,21)
InChIKey
BMNFSKQLZUKJOT-UHFFFAOYSA-N
Compound name
2-[1-(4-hydroxy-3-methoxyphenyl)-2-nitropropyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.07767 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08495 179.7
[M+Na]+ 386.06689 183.1
[M-H]- 362.07039 183.3
[M+NH4]+ 381.11149 189.5
[M+K]+ 402.04083 175.6
[M+H-H2O]+ 346.07493 176.2
[M+HCOO]- 408.07587 193.5
[M+CH3COO]- 422.09152 204.1
[M+Na-2H]- 384.05234 179.5
[M]+ 363.07712 180.6
[M]- 363.07822 180.6
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.