CID 162341886

4-chloro-2-(furan-2-ylmethyl(nitroso)amino)-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C12H10ClN3O6S
SMILES
C1=COC(=C1)CN(C2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl)N=O
InChI
InChI=1S/C12H10ClN3O6S/c13-9-5-10(16(15-19)6-7-2-1-3-22-7)8(12(17)18)4-11(9)23(14,20)21/h1-5H,6H2,(H,17,18)(H2,14,20,21)
InChIKey
SYQNRIYFBZMJSL-UHFFFAOYSA-N
Compound name
4-chloro-2-[furan-2-ylmethyl(nitroso)amino]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.9979 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.00518 176.9
[M+Na]+ 381.98712 185.0
[M-H]- 357.99062 186.4
[M+NH4]+ 377.03172 190.5
[M+K]+ 397.96106 183.4
[M+H-H2O]+ 341.99516 170.6
[M+HCOO]- 403.99610 194.2
[M+CH3COO]- 418.01175 216.1
[M+Na-2H]- 379.97257 179.7
[M]+ 358.99735 184.6
[M]- 358.99845 184.6
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.