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]+ 334.07438 174.0
[M+Na]+ 356.05632 178.1
[M-H]- 332.05982 178.9
[M+NH4]+ 351.10092 185.8
[M+K]+ 372.03026 170.4
[M+H-H2O]+ 316.06436 170.3
[M+HCOO]- 378.06530 190.5
[M+CH3COO]- 392.08095 199.5
[M+Na-2H]- 354.04177 175.8
[M]+ 333.06655 175.2
[M]- 333.06765 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.