CID 3054806

71795-21-6

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCC2=CC=CC=C2)NCC#C
InChI
InChI=1S/C18H19N3O2S/c1-3-13-19-18(20-14-16-7-5-4-6-8-16)21-24(22,23)17-11-9-15(2)10-12-17/h1,4-12H,13-14H2,2H3,(H2,19,20,21)
InChIKey
BAJNBINKRWTUIC-UHFFFAOYSA-N
Compound name
2-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-2-ynylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1198 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.127076 193.4
[M+Na]+ 364.109018 200.9
[M-H]- 340.112524 198.4
[M+NH4]+ 359.153623 204.8
[M+K]+ 380.082958 194.5
[M+H-H2O]+ 324.117060 178.6
[M+HCOO]- 386.118001 207.7
[M+CH3COO]- 400.133651 220.1
[M+Na-2H]- 362.094466 194.9
[M]+ 341.11925142 188.6
[M]- 341.12034858 188.6
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.