CID 3011991

(5-adamantan-1-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-(2,5-difluoro-phenyl)-amine

Structural Information

Molecular Formula
C19H21F2N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(O4)SCNC5=C(C=CC(=C5)F)F
InChI
InChI=1S/C19H21F2N3OS/c20-14-1-2-15(21)16(6-14)22-10-26-18-24-23-17(25-18)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,22H,3-5,7-10H2
InChIKey
BNWVXMQWNKWGRC-UHFFFAOYSA-N
Compound name
N-[[5-(1-adamantyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,5-difluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.13733 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14461 174.5
[M+Na]+ 400.12655 178.9
[M-H]- 376.13005 171.5
[M+NH4]+ 395.17115 191.8
[M+K]+ 416.10049 174.8
[M+H-H2O]+ 360.13459 164.2
[M+HCOO]- 422.13553 175.2
[M+CH3COO]- 436.15118 181.2
[M+Na-2H]- 398.11200 181.4
[M]+ 377.13678 177.2
[M]- 377.13788 177.2
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.