CID 371838

Nsc646356

Structural Information

Molecular Formula
C13H12ClNO7S2
SMILES
CC1=CC(=C(C=C1Cl)NC(=O)C(=O)C2C=CCS2(=O)=O)S(=O)(=O)O
InChI
InChI=1S/C13H12ClNO7S2/c1-7-5-11(24(20,21)22)9(6-8(7)14)15-13(17)12(16)10-3-2-4-23(10,18)19/h2-3,5-6,10H,4H2,1H3,(H,15,17)(H,20,21,22)
InChIKey
AMDJIYDXUCSPFC-UHFFFAOYSA-N
Compound name
4-chloro-2-[[2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-oxoacetyl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.97437 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.98165 179.6
[M+Na]+ 415.96359 188.2
[M-H]- 391.96709 185.5
[M+NH4]+ 411.00819 194.8
[M+K]+ 431.93753 183.1
[M+H-H2O]+ 375.97163 176.6
[M+HCOO]- 437.97257 186.6
[M+CH3COO]- 451.98822 209.8
[M+Na-2H]- 413.94904 180.8
[M]+ 392.97382 186.4
[M]- 392.97492 186.4
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.