CID 682545

Methyl 4-{[(2-nitrophenyl)sulfanyl]amino}benzoate

Structural Information

Molecular Formula
C14H12N2O4S
SMILES
COC(=O)C1=CC=C(C=C1)NSC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S/c1-20-14(17)10-6-8-11(9-7-10)15-21-13-5-3-2-4-12(13)16(18)19/h2-9,15H,1H3
InChIKey
BROHOKDBKPSZNX-UHFFFAOYSA-N
Compound name
methyl 4-[(2-nitrophenyl)sulfanylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.059076 165.2
[M+Na]+ 327.041018 170.5
[M-H]- 303.044524 171.8
[M+NH4]+ 322.085623 178.8
[M+K]+ 343.014958 162.7
[M+H-H2O]+ 287.049060 161.3
[M+HCOO]- 349.050001 185.7
[M+CH3COO]- 363.065651 197.5
[M+Na-2H]- 325.026466 169.9
[M]+ 304.05125142 166.0
[M]- 304.05234858 166.0
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.