CID 218944

(+-)-4-fluoro-n-7-oxa-3-thia-1-azaspiro(5.5)undec-1-en-2-ylbenzamide

Structural Information

Molecular Formula
C15H17FN2O2S
SMILES
C1CCOC2(C1)CCSC(=N2)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C15H17FN2O2S/c16-12-5-3-11(4-6-12)13(19)17-14-18-15(8-10-21-14)7-1-2-9-20-15/h3-6H,1-2,7-10H2,(H,17,18,19)
InChIKey
MZZDOTUWBBZCBA-UHFFFAOYSA-N
Compound name
4-fluoro-N-(7-oxa-3-thia-1-azaspiro[5.5]undec-1-en-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10678 167.2
[M+Na]+ 331.08872 171.8
[M-H]- 307.09222 172.6
[M+NH4]+ 326.13332 181.1
[M+K]+ 347.06266 168.8
[M+H-H2O]+ 291.09676 157.8
[M+HCOO]- 353.09770 178.0
[M+CH3COO]- 367.11335 176.5
[M+Na-2H]- 329.07417 170.5
[M]+ 308.09895 161.6
[M]- 308.10005 161.6
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

patents stripe