CID 4193969

1-allyl-3-(3-chloro-2-methylphenyl)-2-thiourea

Structural Information

Molecular Formula
C11H13ClN2S
SMILES
CC1=C(C=CC=C1Cl)NC(=S)NCC=C
InChI
InChI=1S/C11H13ClN2S/c1-3-7-13-11(15)14-10-6-4-5-9(12)8(10)2/h3-6H,1,7H2,2H3,(H2,13,14,15)
InChIKey
RAPZZSFSLBAJKC-UHFFFAOYSA-N
Compound name
1-(3-chloro-2-methylphenyl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

240.0488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05608 152.1
[M+Na]+ 263.03802 160.0
[M-H]- 239.04152 155.9
[M+NH4]+ 258.08262 170.9
[M+K]+ 279.01196 153.7
[M+H-H2O]+ 223.04606 146.8
[M+HCOO]- 285.04700 167.3
[M+CH3COO]- 299.06265 194.7
[M+Na-2H]- 261.02347 153.6
[M]+ 240.04825 153.8
[M]- 240.04935 153.8
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