CID 3033678

Rd1707

Structural Information

Molecular Formula
C12H17N3S2
SMILES
CCCCNC(=S)NC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C12H17N3S2/c1-2-3-9-13-11(16)15-12(17)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H3,13,14,15,16,17)
InChIKey
UUNWUBUGWXTZHW-UHFFFAOYSA-N
Compound name
1-butyl-3-(phenylcarbamothioyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09368 158.3
[M+Na]+ 290.07562 162.1
[M-H]- 266.07912 160.4
[M+NH4]+ 285.12022 174.1
[M+K]+ 306.04956 155.9
[M+H-H2O]+ 250.08366 150.6
[M+HCOO]- 312.08460 171.4
[M+CH3COO]- 326.10025 200.7
[M+Na-2H]- 288.06107 159.1
[M]+ 267.08585 156.7
[M]- 267.08695 156.7
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.