CID 3008550

4-(pentylamino)benzenecarbothioamide

Structural Information

Molecular Formula
C12H18N2S
SMILES
CCCCCNC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C12H18N2S/c1-2-3-4-9-14-11-7-5-10(6-8-11)12(13)15/h5-8,14H,2-4,9H2,1H3,(H2,13,15)
InChIKey
LHCGSXONFKHCSE-UHFFFAOYSA-N
Compound name
4-(pentylamino)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.11906 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12634 150.5
[M+Na]+ 245.10828 156.0
[M-H]- 221.11178 153.2
[M+NH4]+ 240.15288 168.6
[M+K]+ 261.08222 151.5
[M+H-H2O]+ 205.11632 143.6
[M+HCOO]- 267.11726 169.1
[M+CH3COO]- 281.13291 194.4
[M+Na-2H]- 243.09373 151.7
[M]+ 222.11851 150.1
[M]- 222.11961 150.1
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

No patent data available for this compound.