CID 6480666

2-[1-(4-ethoxyphenyl)-2-nitro-ethyl]sulfanylbenzoic acid

Structural Information

Molecular Formula
C17H17NO5S
SMILES
CCOC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H17NO5S/c1-2-23-13-9-7-12(8-10-13)16(11-18(21)22)24-15-6-4-3-5-14(15)17(19)20/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKey
NQYJFBAADQDGRL-UHFFFAOYSA-N
Compound name
2-[1-(4-ethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08273 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09001 178.6
[M+Na]+ 370.07195 182.3
[M-H]- 346.07545 183.3
[M+NH4]+ 365.11655 189.8
[M+K]+ 386.04589 174.3
[M+H-H2O]+ 330.07999 174.7
[M+HCOO]- 392.08093 194.8
[M+CH3COO]- 406.09658 202.5
[M+Na-2H]- 368.05740 179.9
[M]+ 347.08218 180.1
[M]- 347.08328 180.1
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.