CID 773786

4-(3,4-xylyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C9H13N3S
SMILES
CC1=C(C=C(C=C1)NC(=S)NN)C
InChI
InChI=1S/C9H13N3S/c1-6-3-4-8(5-7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey
SQBHNOLKPPEJFA-UHFFFAOYSA-N
Compound name
1-amino-3-(3,4-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

195.08302 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.090296 141.5
[M+Na]+ 218.072238 148.4
[M-H]- 194.075744 145.0
[M+NH4]+ 213.116843 160.7
[M+K]+ 234.046178 144.5
[M+H-H2O]+ 178.080280 135.0
[M+HCOO]- 240.081221 161.9
[M+CH3COO]- 254.096871 190.2
[M+Na-2H]- 216.057686 143.9
[M]+ 195.08247142 139.4
[M]- 195.08356858 139.4
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