CID 6480664

Oprea1_420402

Structural Information

Molecular Formula
C15H12ClNO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC(C[N+](=O)[O-])C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H12ClNO4S/c16-11-7-5-10(6-8-11)14(9-17(20)21)22-13-4-2-1-3-12(13)15(18)19/h1-8,14H,9H2,(H,18,19)
InChIKey
ZBHAERXNKDXDQV-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.01755 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02483 171.5
[M+Na]+ 360.00677 176.8
[M-H]- 336.01027 176.5
[M+NH4]+ 355.05137 184.2
[M+K]+ 375.98071 167.3
[M+H-H2O]+ 320.01481 169.6
[M+HCOO]- 382.01575 183.8
[M+CH3COO]- 396.03140 198.1
[M+Na-2H]- 357.99222 173.2
[M]+ 337.01700 173.4
[M]- 337.01810 173.4
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.