CID 50990564

2-{5-oxo-4h,5h,6h,7h,8h-thieno[3,2-b]azepin-4-yl}acetic acid

Structural Information

Molecular Formula
C10H11NO3S
SMILES
C1CC2=C(C=CS2)N(C(=O)C1)CC(=O)O
InChI
InChI=1S/C10H11NO3S/c12-9-3-1-2-8-7(4-5-15-8)11(9)6-10(13)14/h4-5H,1-3,6H2,(H,13,14)
InChIKey
PQINLZINZTWBEJ-UHFFFAOYSA-N
Compound name
2-(5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.04596 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.053236 146.5
[M+Na]+ 248.035178 152.2
[M-H]- 224.038684 149.6
[M+NH4]+ 243.079783 164.6
[M+K]+ 264.009118 153.5
[M+H-H2O]+ 208.043220 141.3
[M+HCOO]- 270.044161 159.9
[M+CH3COO]- 284.059811 185.5
[M+Na-2H]- 246.020626 146.6
[M]+ 225.04541142 144.2
[M]- 225.04650858 144.2
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.