CID 2731100

(3-(methylthio)phenyl)thiourea

Structural Information

Molecular Formula
C8H10N2S2
SMILES
CSC1=CC=CC(=C1)NC(=S)N
InChI
InChI=1S/C8H10N2S2/c1-12-7-4-2-3-6(5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKey
LXQSOEIIWYHVFA-UHFFFAOYSA-N
Compound name
(3-methylsulfanylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

212
Patents

198.02853 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03581 137.8
[M+Na]+ 221.01775 145.0
[M-H]- 197.02125 140.7
[M+NH4]+ 216.06235 156.9
[M+K]+ 236.99169 139.6
[M+H-H2O]+ 181.02579 131.5
[M+HCOO]- 243.02673 151.6
[M+CH3COO]- 257.04238 186.4
[M+Na-2H]- 219.00320 139.1
[M]+ 198.02798 136.6
[M]- 198.02908 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe