CID 13829082

Ns00066048

Structural Information

Molecular Formula
C9H11ClN2O2S
SMILES
COC1=C(C(=CC(=C1)CSC(=N)N)Cl)O
InChI
InChI=1S/C9H11ClN2O2S/c1-14-7-3-5(4-15-9(11)12)2-6(10)8(7)13/h2-3,13H,4H2,1H3,(H3,11,12)
InChIKey
ONBLARISYDSDRZ-UHFFFAOYSA-N
Compound name
(3-chloro-4-hydroxy-5-methoxyphenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.02298 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.030256 150.0
[M+Na]+ 269.012198 158.4
[M-H]- 245.015704 152.5
[M+NH4]+ 264.056803 167.7
[M+K]+ 284.986138 153.1
[M+H-H2O]+ 229.020240 145.2
[M+HCOO]- 291.021181 164.0
[M+CH3COO]- 305.036831 192.6
[M+Na-2H]- 266.997646 150.7
[M]+ 246.02243142 152.1
[M]- 246.02352858 152.1
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.