CID 4036942

(2,3-dimethylphenyl)thiourea

Structural Information

Molecular Formula
C9H12N2S
SMILES
CC1=C(C(=CC=C1)NC(=S)N)C
InChI
InChI=1S/C9H12N2S/c1-6-4-3-5-8(7(6)2)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKey
VDTKXIMDQWHJSA-UHFFFAOYSA-N
Compound name
(2,3-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

180.07211 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07939 137.5
[M+Na]+ 203.06133 145.3
[M-H]- 179.06483 141.2
[M+NH4]+ 198.10593 157.6
[M+K]+ 219.03527 141.5
[M+H-H2O]+ 163.06937 131.5
[M+HCOO]- 225.07031 157.0
[M+CH3COO]- 239.08596 185.8
[M+Na-2H]- 201.04678 139.5
[M]+ 180.07156 136.3
[M]- 180.07266 136.3
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

patents stripe