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]+ 264.105276 159.6
[M+Na]+ 286.087218 166.9
[M-H]- 262.090724 163.0
[M+NH4]+ 281.131823 182.7
[M+K]+ 302.061158 163.9
[M+H-H2O]+ 246.095260 155.0
[M+HCOO]- 308.096201 170.3
[M+CH3COO]- 322.111851 171.0
[M+Na-2H]- 284.072666 158.9
[M]+ 263.09745142 161.3
[M]- 263.09854858 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.