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
1
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]+ 374.03206 178.5
[M+Na]+ 396.01400 187.8
[M-H]- 372.01750 181.3
[M+NH4]+ 391.05860 186.8
[M+K]+ 411.98794 182.6
[M+H-H2O]+ 356.02204 170.5
[M+HCOO]- 418.02298 189.2
[M+CH3COO]- 432.03863 212.8
[M+Na-2H]- 393.99945 182.9
[M]+ 373.02423 184.2
[M]- 373.02533 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.