CID 3008548

4-(butylamino)benzenecarbothioamide

Structural Information

Molecular Formula
C11H16N2S
SMILES
CCCCNC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C11H16N2S/c1-2-3-8-13-10-6-4-9(5-7-10)11(12)14/h4-7,13H,2-3,8H2,1H3,(H2,12,14)
InChIKey
UQKPRIDDLFEJJX-UHFFFAOYSA-N
Compound name
4-(butylamino)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.10342 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11070 146.2
[M+Na]+ 231.09264 152.1
[M-H]- 207.09614 149.0
[M+NH4]+ 226.13724 164.8
[M+K]+ 247.06658 147.8
[M+H-H2O]+ 191.10068 139.5
[M+HCOO]- 253.10162 165.0
[M+CH3COO]- 267.11727 191.3
[M+Na-2H]- 229.07809 147.9
[M]+ 208.10287 145.4
[M]- 208.10397 145.4
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

No patent data available for this compound.