CID 378506

Nsc661106

Structural Information

Molecular Formula
C10H15ClN6O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC(=NCC(=O)NN)NN
InChI
InChI=1S/C10H15ClN6O3S2/c1-5-2-8(7(21)3-6(5)11)22(19,20)17-10(16-13)14-4-9(18)15-12/h2-3,21H,4,12-13H2,1H3,(H,15,18)(H2,14,16,17)
InChIKey
XFGVBGKFYKDGTG-UHFFFAOYSA-N
Compound name
1-amino-3-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-2-(2-hydrazinyl-2-oxoethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.03357 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04085 177.3
[M+Na]+ 389.02279 182.0
[M-H]- 365.02629 180.4
[M+NH4]+ 384.06739 189.0
[M+K]+ 404.99673 175.9
[M+H-H2O]+ 349.03083 169.9
[M+HCOO]- 411.03177 188.6
[M+CH3COO]- 425.04742 224.6
[M+Na-2H]- 387.00824 178.9
[M]+ 366.03302 177.3
[M]- 366.03412 177.3
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.