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]+ 342.12708 193.4
[M+Na]+ 364.10902 200.9
[M-H]- 340.11252 198.4
[M+NH4]+ 359.15362 204.8
[M+K]+ 380.08296 194.5
[M+H-H2O]+ 324.11706 178.6
[M+HCOO]- 386.11800 207.7
[M+CH3COO]- 400.13365 220.1
[M+Na-2H]- 362.09447 194.9
[M]+ 341.11925 188.6
[M]- 341.12035 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.