CID 2730999

4-(4-chloro-ortho-tolyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H10ClN3S
SMILES
CC1=C(C=CC(=C1)Cl)NC(=S)NN
InChI
InChI=1S/C8H10ClN3S/c1-5-4-6(9)2-3-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
InChIKey
IBAKMVPEOMQCLQ-UHFFFAOYSA-N
Compound name
1-amino-3-(4-chloro-2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

215.0284 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.035676 144.1
[M+Na]+ 238.017618 152.1
[M-H]- 214.021124 147.7
[M+NH4]+ 233.062223 163.3
[M+K]+ 253.991558 146.6
[M+H-H2O]+ 198.025660 138.9
[M+HCOO]- 260.026601 160.4
[M+CH3COO]- 274.042251 191.0
[M+Na-2H]- 236.003066 146.5
[M]+ 215.02785142 143.6
[M]- 215.02894858 143.6
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