CID 384322

Nsc674006

Structural Information

Molecular Formula
C16H19ClN4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC(=NCCC2=CC=CC=C2)NN
InChI
InChI=1S/C16H19ClN4O2S2/c1-11-9-15(14(24)10-13(11)17)25(22,23)21-16(20-18)19-8-7-12-5-3-2-4-6-12/h2-6,9-10,24H,7-8,18H2,1H3,(H2,19,20,21)
InChIKey
QGPJRVDEFUJWQV-UHFFFAOYSA-N
Compound name
1-amino-3-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-2-(2-phenylethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06378 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07106 188.9
[M+Na]+ 421.05300 195.2
[M-H]- 397.05650 195.6
[M+NH4]+ 416.09760 200.7
[M+K]+ 437.02694 187.2
[M+H-H2O]+ 381.06104 181.2
[M+HCOO]- 443.06198 199.9
[M+CH3COO]- 457.07763 226.0
[M+Na-2H]- 419.03845 191.1
[M]+ 398.06323 191.8
[M]- 398.06433 191.8
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.