CID 509854

Schembl7481648

Structural Information

Molecular Formula
C19H22F2N4OS
SMILES
CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC(=CC(=C4)F)F)C
InChI
InChI=1S/C19H22F2N4OS/c1-19(2)12-4-3-10(15(19)7-12)9-22-17-24-25-18(27-17)23-16(26)11-5-13(20)8-14(21)6-11/h5-6,8,10,12,15H,3-4,7,9H2,1-2H3,(H,22,24)(H,23,25,26)/t10-,12?,15?/m0/s1
InChIKey
RDKOBCSMBMJYDT-VLRKGOCCSA-N
Compound name
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-3,5-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

392.14822 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15550 195.8
[M+Na]+ 415.13744 199.8
[M-H]- 391.14094 194.9
[M+NH4]+ 410.18204 205.8
[M+K]+ 431.11138 198.2
[M+H-H2O]+ 375.14548 181.2
[M+HCOO]- 437.14642 201.2
[M+CH3COO]- 451.16207 201.9
[M+Na-2H]- 413.12289 198.0
[M]+ 392.14767 206.9
[M]- 392.14877 206.9
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.