CID 5277331

Schembl3426220

Structural Information

Molecular Formula
C17H24FN3O2S
SMILES
CCCCOC(=O)C1CCN(CC1)C2=C(C=C(C=C2)NC(=S)N)F
InChI
InChI=1S/C17H24FN3O2S/c1-2-3-10-23-16(22)12-6-8-21(9-7-12)15-5-4-13(11-14(15)18)20-17(19)24/h4-5,11-12H,2-3,6-10H2,1H3,(H3,19,20,24)
InChIKey
DJUUDQWDATUIPS-UHFFFAOYSA-N
Compound name
butyl 1-[4-(carbamothioylamino)-2-fluorophenyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

353.15732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16460 182.4
[M+Na]+ 376.14654 185.6
[M-H]- 352.15004 184.5
[M+NH4]+ 371.19114 193.4
[M+K]+ 392.12048 180.6
[M+H-H2O]+ 336.15458 172.7
[M+HCOO]- 398.15552 194.0
[M+CH3COO]- 412.17117 216.9
[M+Na-2H]- 374.13199 178.7
[M]+ 353.15677 178.8
[M]- 353.15787 178.8
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