CID 737507

4-[2-chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H7ClF3N3S
SMILES
C1=CC(=C(C=C1C(F)(F)F)NC(=S)NN)Cl
InChI
InChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKey
MXGYRNPXMHSZKJ-UHFFFAOYSA-N
Compound name
1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

269.00012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.00740 149.7
[M+Na]+ 291.98934 158.1
[M-H]- 267.99284 149.3
[M+NH4]+ 287.03394 166.5
[M+K]+ 307.96328 151.8
[M+H-H2O]+ 251.99738 142.0
[M+HCOO]- 313.99832 161.3
[M+CH3COO]- 328.01397 198.8
[M+Na-2H]- 289.97479 151.4
[M]+ 268.99957 145.3
[M]- 269.00067 145.3
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