CID 2810828

Mls001181764

Structural Information

Molecular Formula
C14H17F3N4O3S
SMILES
C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=CC(=N2)C(F)(F)F
InChI
InChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24)
InChIKey
SUCWPEPAYNPBKK-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

378.09735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.104626 174.6
[M+Na]+ 401.086568 178.3
[M-H]- 377.090074 171.4
[M+NH4]+ 396.131173 179.9
[M+K]+ 417.060508 179.0
[M+H-H2O]+ 361.094610 161.6
[M+HCOO]- 423.095551 177.5
[M+CH3COO]- 437.111201 210.9
[M+Na-2H]- 399.072016 172.8
[M]+ 378.09680142 167.5
[M]- 378.09789858 167.5
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.