CID 3051682

6,9-ethanothieno(3,2-f)indolizine-10-carboxylic acid, 4,6,7,8,8a,9-hexahydro-, methyl ester, hydrochloride, (6-alpha,8a-beta,9-alpha,10s*)-

Structural Information

Molecular Formula
C14H17NO2S
SMILES
COC(=O)[C@H]1C[C@@H]2[C@H]3CC[C@@H]1N3CC4=C2SC=C4
InChI
InChI=1S/C14H17NO2S/c1-17-14(16)10-6-9-11-2-3-12(10)15(11)7-8-4-5-18-13(8)9/h4-5,9-12H,2-3,6-7H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKey
YBIUWNJZJMGQDH-KXNHARMFSA-N
Compound name
methyl (1R,9R,11S,12S)-7-thia-2-azatetracyclo[7.5.0.02,12.04,8]tetradeca-4(8),5-diene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.098 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10528 159.6
[M+Na]+ 286.08722 166.9
[M-H]- 262.09072 163.0
[M+NH4]+ 281.13182 182.7
[M+K]+ 302.06116 163.9
[M+H-H2O]+ 246.09526 155.0
[M+HCOO]- 308.09620 170.3
[M+CH3COO]- 322.11185 171.0
[M+Na-2H]- 284.07267 158.9
[M]+ 263.09745 161.3
[M]- 263.09855 161.3
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.