CID 6425128

435274-32-1

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CC1(CC2=C(C(=O)NC1)SC=N2)C
InChI
InChI=1S/C9H12N2OS/c1-9(2)3-6-7(13-5-11-6)8(12)10-4-9/h5H,3-4H2,1-2H3,(H,10,12)
InChIKey
NRYQHSSLMABOCK-UHFFFAOYSA-N
Compound name
7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.06703 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.074306 140.2
[M+Na]+ 219.056248 147.7
[M-H]- 195.059754 142.2
[M+NH4]+ 214.100853 160.3
[M+K]+ 235.030188 147.6
[M+H-H2O]+ 179.064290 134.0
[M+HCOO]- 241.065231 153.1
[M+CH3COO]- 255.080881 151.9
[M+Na-2H]- 217.041696 142.5
[M]+ 196.06648142 136.8
[M]- 196.06757858 136.8
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

patents stripe