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
2
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]+ 345.04188 171.7
[M+Na]+ 367.02382 181.1
[M-H]- 343.02732 174.2
[M+NH4]+ 362.06842 181.4
[M+K]+ 382.99776 175.8
[M+H-H2O]+ 327.03186 163.8
[M+HCOO]- 389.03280 181.1
[M+CH3COO]- 403.04845 205.9
[M+Na-2H]- 365.00927 175.8
[M]+ 344.03405 177.2
[M]- 344.03515 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