CID 5468666

Chembl130024

Structural Information

Molecular Formula
C14H14Cl2N4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)/N=C(/NC2=CC=C(C=C2)Cl)\NN
InChI
InChI=1S/C14H14Cl2N4O2S2/c1-8-6-13(12(23)7-11(8)16)24(21,22)20-14(19-17)18-10-4-2-9(15)3-5-10/h2-7,23H,17H2,1H3,(H2,18,19,20)
InChIKey
PJTZIWQOFDFWRU-UHFFFAOYSA-N
Compound name
1-amino-2-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-3-(4-chlorophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.99353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.00081 187.3
[M+Na]+ 426.98275 195.2
[M-H]- 402.98625 194.3
[M+NH4]+ 422.02735 199.6
[M+K]+ 442.95669 187.0
[M+H-H2O]+ 386.99079 181.4
[M+HCOO]- 448.99173 194.1
[M+CH3COO]- 463.00738 225.2
[M+Na-2H]- 424.96820 188.9
[M]+ 403.99298 191.2
[M]- 403.99408 191.2
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

No patent data available for this compound.