CID 354531

Nsc606534

Structural Information

Molecular Formula
C14H14N2O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2OC)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H14N2O8S2/c1-9-3-5-10(6-4-9)25(19,20)15-11-7-14(26(21,22)23)12(16(17)18)8-13(11)24-2/h3-8,15H,1-2H3,(H,21,22,23)
InChIKey
XNNIMJUKXQWTMP-UHFFFAOYSA-N
Compound name
4-methoxy-5-[(4-methylphenyl)sulfonylamino]-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01917 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02645 183.6
[M+Na]+ 425.00839 188.6
[M-H]- 401.01189 188.4
[M+NH4]+ 420.05299 192.0
[M+K]+ 440.98233 179.6
[M+H-H2O]+ 385.01643 179.8
[M+HCOO]- 447.01737 195.6
[M+CH3COO]- 461.03302 208.6
[M+Na-2H]- 422.99384 191.5
[M]+ 402.01862 185.7
[M]- 402.01972 185.7
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.