CID 4581763

Oprea1_228440

Structural Information

Molecular Formula
C16H15NO5S
SMILES
COC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H15NO5S/c1-22-12-8-6-11(7-9-12)15(10-17(20)21)23-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKey
PCABBWMIUCUDMA-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0671 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.074376 174.0
[M+Na]+ 356.056318 178.1
[M-H]- 332.059824 178.9
[M+NH4]+ 351.100923 185.8
[M+K]+ 372.030258 170.4
[M+H-H2O]+ 316.064360 170.3
[M+HCOO]- 378.065301 190.5
[M+CH3COO]- 392.080951 199.5
[M+Na-2H]- 354.041766 175.8
[M]+ 333.06655142 175.2
[M]- 333.06764858 175.2
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.