CID 6483671

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

Structural Information

Molecular Formula
C18H19NO5S
SMILES
CCOC1=CC=C(C=C1)C(C(C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19NO5S/c1-3-24-14-10-8-13(9-11-14)17(12(2)19(22)23)25-16-7-5-4-6-15(16)18(20)21/h4-12,17H,3H2,1-2H3,(H,20,21)
InChIKey
AWZYAFYDIPZJRO-UHFFFAOYSA-N
Compound name
2-[1-(4-ethoxyphenyl)-2-nitropropyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10568 182.5
[M+Na]+ 384.08762 185.4
[M-H]- 360.09112 187.1
[M+NH4]+ 379.13222 193.0
[M+K]+ 400.06156 177.8
[M+H-H2O]+ 344.09566 178.6
[M+HCOO]- 406.09660 197.3
[M+CH3COO]- 420.11225 206.2
[M+Na-2H]- 382.07307 182.4
[M]+ 361.09785 183.8
[M]- 361.09895 183.8
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.