CID 509918

Schembl7487009

Structural Information

Molecular Formula
C16H17F2N5O2S
SMILES
C1CC(=O)N(C1)CCCNC2=NN=C(S2)NC(=O)C3=CC(=CC(=C3)F)F
InChI
InChI=1S/C16H17F2N5O2S/c17-11-7-10(8-12(18)9-11)14(25)20-16-22-21-15(26-16)19-4-2-6-23-5-1-3-13(23)24/h7-9H,1-6H2,(H,19,21)(H,20,22,25)
InChIKey
CCGTYGRHZIJYFO-UHFFFAOYSA-N
Compound name
3,5-difluoro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.10712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11440 182.8
[M+Na]+ 404.09634 190.1
[M-H]- 380.09984 187.0
[M+NH4]+ 399.14094 194.1
[M+K]+ 420.07028 184.6
[M+H-H2O]+ 364.10438 172.0
[M+HCOO]- 426.10532 197.7
[M+CH3COO]- 440.12097 218.8
[M+Na-2H]- 402.08179 179.1
[M]+ 381.10657 182.1
[M]- 381.10767 182.1
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.