CID 6480665

2-[1-(4-ethyl-phenyl)-2-nitro-ethylsulfanyl]-benzoic acid

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CCC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H17NO4S/c1-2-12-7-9-13(10-8-12)16(11-18(21)22)23-15-6-4-3-5-14(15)17(19)20/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKey
GNLBQOAYZZCHCW-UHFFFAOYSA-N
Compound name
2-[1-(4-ethylphenyl)-2-nitroethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 175.2
[M+Na]+ 354.07705 179.3
[M-H]- 330.08055 180.1
[M+NH4]+ 349.12165 187.3
[M+K]+ 370.05099 170.7
[M+H-H2O]+ 314.08509 171.7
[M+HCOO]- 376.08603 191.3
[M+CH3COO]- 390.10168 200.4
[M+Na-2H]- 352.06250 176.3
[M]+ 331.08728 175.5
[M]- 331.08838 175.5
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.