CID 110212

Einecs 270-226-4

Structural Information

Molecular Formula
C12H13ClN4O4S
SMILES
CC(C)OC1=NC(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)O)Cl
InChI
InChI=1S/C12H13ClN4O4S/c1-7(2)21-12-16-10(13)15-11(17-12)14-8-3-5-9(6-4-8)22(18,19)20/h3-7H,1-2H3,(H,18,19,20)(H,14,15,16,17)
InChIKey
JTEBBSHJCMFTFV-UHFFFAOYSA-N
Compound name
4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

344.0346 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.041876 171.7
[M+Na]+ 367.023818 181.1
[M-H]- 343.027324 174.2
[M+NH4]+ 362.068423 181.4
[M+K]+ 382.997758 175.8
[M+H-H2O]+ 327.031860 163.8
[M+HCOO]- 389.032801 181.1
[M+CH3COO]- 403.048451 205.9
[M+Na-2H]- 365.009266 175.8
[M]+ 344.03405142 177.2
[M]- 344.03514858 177.2
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

patents stripe