CID 3003760

N-allyl-n'-(4-chlorophenyl)thiourea

Structural Information

Molecular Formula
C10H11ClN2S
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClN2S/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H2,12,13,14)
InChIKey
CIYHLGZJXIQQNB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

226.03314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04042 147.8
[M+Na]+ 249.02236 155.2
[M-H]- 225.02586 151.4
[M+NH4]+ 244.06696 166.9
[M+K]+ 264.99630 149.1
[M+H-H2O]+ 209.03040 142.5
[M+HCOO]- 271.03134 163.3
[M+CH3COO]- 285.04699 190.5
[M+Na-2H]- 247.00781 150.5
[M]+ 226.03259 148.7
[M]- 226.03369 148.7
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