CID 218949

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

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CC1=CC=C(C=C1)C(=O)NC2=NC3(CCCCO3)CCS2
InChI
InChI=1S/C16H20N2O2S/c1-12-4-6-13(7-5-12)14(19)17-15-18-16(9-11-21-15)8-2-3-10-20-16/h4-7H,2-3,8-11H2,1H3,(H,17,18,19)
InChIKey
CHFQSBBFEGASHF-UHFFFAOYSA-N
Compound name
4-methyl-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

304.12454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 168.7
[M+Na]+ 327.11376 172.9
[M-H]- 303.11726 175.4
[M+NH4]+ 322.15836 182.9
[M+K]+ 343.08770 170.1
[M+H-H2O]+ 287.12180 160.2
[M+HCOO]- 349.12274 180.3
[M+CH3COO]- 363.13839 178.2
[M+Na-2H]- 325.09921 172.1
[M]+ 304.12399 164.4
[M]- 304.12509 164.4
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