CID 113665

Dtxsid70979916

Structural Information

Molecular Formula
C9H13N3OS
SMILES
C1=CC(=CC=C1N=C(N)SCCN)O
InChI
InChI=1S/C9H13N3OS/c10-5-6-14-9(11)12-7-1-3-8(13)4-2-7/h1-4,13H,5-6,10H2,(H2,11,12)
InChIKey
RKWSBADLSNEAJE-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-(4-hydroxyphenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.07793 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.085206 144.4
[M+Na]+ 234.067148 150.3
[M-H]- 210.070654 147.0
[M+NH4]+ 229.111753 162.2
[M+K]+ 250.041088 146.5
[M+H-H2O]+ 194.075190 137.4
[M+HCOO]- 256.076131 164.5
[M+CH3COO]- 270.091781 190.6
[M+Na-2H]- 232.052596 146.7
[M]+ 211.07738142 142.4
[M]- 211.07847858 142.4
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.