CID 3034193

Nsc 22616

Structural Information

Molecular Formula
C12H19N3O2S2
SMILES
CCCCC1=CC=C(C=C1)CS(=O)(=O)NNC(=S)N
InChI
InChI=1S/C12H19N3O2S2/c1-2-3-4-10-5-7-11(8-6-10)9-19(16,17)15-14-12(13)18/h5-8,15H,2-4,9H2,1H3,(H3,13,14,18)
InChIKey
DNRJVISMLJECFY-UHFFFAOYSA-N
Compound name
[(4-butylphenyl)methylsulfonylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09186 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09914 166.0
[M+Na]+ 324.08108 170.6
[M-H]- 300.08458 167.7
[M+NH4]+ 319.12568 180.1
[M+K]+ 340.05502 164.3
[M+H-H2O]+ 284.08912 158.3
[M+HCOO]- 346.09006 178.6
[M+CH3COO]- 360.10571 206.2
[M+Na-2H]- 322.06653 167.4
[M]+ 301.09131 166.0
[M]- 301.09241 166.0
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.