CID 384319

Nsc674003

Structural Information

Molecular Formula
C16H14ClF3N6O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)N)C3=NC(=CC(=C3)C(F)(F)F)C
InChI
InChI=1S/C16H14ClF3N6O2S2/c1-7-3-12(11(29)6-10(7)17)30(27,28)25-15-23-14(21)26(24-15)13-5-9(16(18,19)20)4-8(2)22-13/h3-6,29H,1-2H3,(H3,21,23,24,25)
InChIKey
PKUWAADOJBXUKE-UHFFFAOYSA-N
Compound name
N-[5-amino-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazol-3-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.02603 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.03331 203.8
[M+Na]+ 501.01525 216.5
[M-H]- 477.01875 206.2
[M+NH4]+ 496.05985 210.0
[M+K]+ 516.98919 206.8
[M+H-H2O]+ 461.02329 193.8
[M+HCOO]- 523.02423 205.4
[M+CH3COO]- 537.03988 234.2
[M+Na-2H]- 499.00070 202.4
[M]+ 478.02548 206.4
[M]- 478.02658 206.4
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.