CID 27742

16181-82-1

Structural Information

Molecular Formula
C9H13N3S
SMILES
C1=CC=C(C=C1)NC(=NCCS)N
InChI
InChI=1S/C9H13N3S/c10-9(11-6-7-13)12-8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H3,10,11,12)
InChIKey
UGRIBSRVWPCZHT-UHFFFAOYSA-N
Compound name
1-phenyl-2-(2-sulfanylethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.08302 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 140.9
[M+Na]+ 218.07224 146.5
[M-H]- 194.07574 145.2
[M+NH4]+ 213.11684 160.2
[M+K]+ 234.04618 143.5
[M+H-H2O]+ 178.08028 133.6
[M+HCOO]- 240.08122 163.0
[M+CH3COO]- 254.09687 190.4
[M+Na-2H]- 216.05769 145.3
[M]+ 195.08247 140.0
[M]- 195.08357 140.0
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.