CID 157728

81123-38-8

Structural Information

Molecular Formula
C12H12ClN5O5S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)O)Cl
InChI
InChI=1S/C12H12ClN5O5S/c1-6-14-10(17-12(15-6)23-2)16-11(20)18-24(21,22)9-5-7(19)3-4-8(9)13/h3-5,19H,1-2H3,(H2,14,15,16,17,18,20)
InChIKey
IVNIYQSXICOYPT-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

373.02478 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.032056 178.5
[M+Na]+ 396.013998 187.8
[M-H]- 372.017504 181.3
[M+NH4]+ 391.058603 186.8
[M+K]+ 411.987938 182.6
[M+H-H2O]+ 356.022040 170.5
[M+HCOO]- 418.022981 189.2
[M+CH3COO]- 432.038631 212.8
[M+Na-2H]- 393.999446 182.9
[M]+ 373.02423142 184.2
[M]- 373.02532858 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.