CID 378485

Nsc661085

Structural Information

Molecular Formula
C12H15ClN6O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC(=NC(=N2)N)N(C)C
InChI
InChI=1S/C12H15ClN6O2S2/c1-6-4-9(8(22)5-7(6)13)23(20,21)18-11-15-10(14)16-12(17-11)19(2)3/h4-5,22H,1-3H3,(H3,14,15,16,17,18)
InChIKey
IKFJHRYQVHARDM-UHFFFAOYSA-N
Compound name
N-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.03864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04592 180.8
[M+Na]+ 397.02786 190.9
[M-H]- 373.03136 185.2
[M+NH4]+ 392.07246 190.5
[M+K]+ 413.00180 183.7
[M+H-H2O]+ 357.03590 172.9
[M+HCOO]- 419.03684 188.2
[M+CH3COO]- 433.05249 222.4
[M+Na-2H]- 395.01331 182.8
[M]+ 374.03809 185.8
[M]- 374.03919 185.8
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.