CID 6053269

Nsc674008

Structural Information

Molecular Formula
C14H14ClF3N6O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)/N=C(/NN)\NNC2=CC=CC(=N2)C(F)(F)F
InChI
InChI=1S/C14H14ClF3N6O2S2/c1-7-5-10(9(27)6-8(7)15)28(25,26)24-13(21-19)23-22-12-4-2-3-11(20-12)14(16,17)18/h2-6,27H,19H2,1H3,(H,20,22)(H2,21,23,24)
InChIKey
UJSGNXMWDWTENE-UHFFFAOYSA-N
Compound name
1-amino-2-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-3-[[6-(trifluoromethyl)pyridin-2-yl]amino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.02603 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03331 192.9
[M+Na]+ 477.01525 200.0
[M-H]- 453.01875 194.7
[M+NH4]+ 472.05985 200.8
[M+K]+ 492.98919 191.7
[M+H-H2O]+ 437.02329 182.3
[M+HCOO]- 499.02423 199.7
[M+CH3COO]- 513.03988 236.8
[M+Na-2H]- 475.00070 196.4
[M]+ 454.02548 191.5
[M]- 454.02658 191.5
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.