CID 136851379

Dtxsid601028720

Structural Information

Molecular Formula
C13H14ClN5O5S
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl
InChI
InChI=1S/C13H14ClN5O5S/c1-8-15-11(17-12(20)16-8)18-13(21)19-25(22,23)10-5-3-2-4-9(10)24-7-6-14/h2-5H,6-7H2,1H3,(H3,15,16,17,18,19,20,21)
InChIKey
PQLXDWXPUANMRC-UHFFFAOYSA-N
Compound name
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

387.0404 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04768 181.7
[M+Na]+ 410.02962 190.0
[M-H]- 386.03312 184.0
[M+NH4]+ 405.07422 189.1
[M+K]+ 426.00356 184.0
[M+H-H2O]+ 370.03766 173.3
[M+HCOO]- 432.03860 192.4
[M+CH3COO]- 446.05425 213.7
[M+Na-2H]- 408.01507 186.5
[M]+ 387.03985 186.6
[M]- 387.04095 186.6
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.