CID 855076

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

Structural Information

Molecular Formula
C8H10ClN3S
SMILES
CC1=C(C=CC=C1Cl)NC(=S)NN
InChI
InChI=1S/C8H10ClN3S/c1-5-6(9)3-2-4-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
InChIKey
RJUKILVNVJJBJU-UHFFFAOYSA-N
Compound name
1-amino-3-(3-chloro-2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

215.0284 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03568 144.1
[M+Na]+ 238.01762 152.1
[M-H]- 214.02112 147.7
[M+NH4]+ 233.06222 163.3
[M+K]+ 253.99156 146.6
[M+H-H2O]+ 198.02566 138.9
[M+HCOO]- 260.02660 160.4
[M+CH3COO]- 274.04225 191.0
[M+Na-2H]- 236.00307 146.5
[M]+ 215.02785 143.6
[M]- 215.02895 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

literature stripe

Patent stripe

patents stripe