CID 116356

64039-40-3

Structural Information

Molecular Formula
C9H13N3S
SMILES
C1=CC=C(C=C1)C(CSC(=N)N)N
InChI
InChI=1S/C9H13N3S/c10-8(6-13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H3,11,12)
InChIKey
ULMTVBSYLBGZPX-UHFFFAOYSA-N
Compound name
(2-amino-2-phenylethyl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.08302 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 141.7
[M+Na]+ 218.07224 146.5
[M-H]- 194.07574 144.0
[M+NH4]+ 213.11684 159.8
[M+K]+ 234.04618 142.8
[M+H-H2O]+ 178.08028 134.8
[M+HCOO]- 240.08122 160.6
[M+CH3COO]- 254.09687 188.9
[M+Na-2H]- 216.05769 143.5
[M]+ 195.08247 137.4
[M]- 195.08357 137.4
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.