CID 366610

Nsc635236

Structural Information

Molecular Formula
C17H15NO6S
SMILES
CCOC(=O)C1=CC(=C(C=C1)CSC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H15NO6S/c1-2-24-17(21)11-7-8-12(14(9-11)18(22)23)10-25-15-6-4-3-5-13(15)16(19)20/h3-9H,2,10H2,1H3,(H,19,20)
InChIKey
RBNGOUBRTMYKKI-UHFFFAOYSA-N
Compound name
2-[(4-ethoxycarbonyl-2-nitrophenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.062 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06928 180.8
[M+Na]+ 384.05122 185.3
[M-H]- 360.05472 185.9
[M+NH4]+ 379.09582 191.5
[M+K]+ 400.02516 177.4
[M+H-H2O]+ 344.05926 176.9
[M+HCOO]- 406.06020 197.3
[M+CH3COO]- 420.07585 204.2
[M+Na-2H]- 382.03667 181.8
[M]+ 361.06145 183.2
[M]- 361.06255 183.2
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.