CID 855080

3-benzyl-1,1-dimethyl-2-thiourea

Structural Information

Molecular Formula
C10H14N2S
SMILES
CN(C)C(=S)NCC1=CC=CC=C1
InChI
InChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)
InChIKey
XZGRYNLIECOIAV-UHFFFAOYSA-N
Compound name
3-benzyl-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

194.08777 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.095046 142.7
[M+Na]+ 217.076988 148.5
[M-H]- 193.080494 147.6
[M+NH4]+ 212.121593 162.7
[M+K]+ 233.050928 146.3
[M+H-H2O]+ 177.085030 135.8
[M+HCOO]- 239.085971 163.1
[M+CH3COO]- 253.101621 190.0
[M+Na-2H]- 215.062436 145.9
[M]+ 194.08722142 143.3
[M]- 194.08831858 143.3
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