CID 3087417

114449-14-8

Structural Information

Molecular Formula
C12H13ClN2O5S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)N2CCNC2=O
InChI
InChI=1S/C12H13ClN2O5S2/c1-7-4-10(9(5-8(7)13)21-6-11(16)17)22(19,20)15-3-2-14-12(15)18/h4-5H,2-3,6H2,1H3,(H,14,18)(H,16,17)
InChIKey
MYMDBRIWIPOPER-UHFFFAOYSA-N
Compound name
2-[5-chloro-4-methyl-2-(2-oxoimidazolidin-1-yl)sulfonylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.99545 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00273 176.8
[M+Na]+ 386.98467 185.3
[M-H]- 362.98817 178.7
[M+NH4]+ 382.02927 188.7
[M+K]+ 402.95861 178.7
[M+H-H2O]+ 346.99271 172.1
[M+HCOO]- 408.99365 178.4
[M+CH3COO]- 423.00930 202.4
[M+Na-2H]- 384.97012 173.9
[M]+ 363.99490 180.2
[M]- 363.99600 180.2
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.