CID 7408452

80875-98-5

Structural Information

Molecular Formula
C9H15NO2
SMILES
C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)O
InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
InChIKey
CQYBNXGHMBNGCG-FXQIFTODSA-N
Compound name
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

389
Patents

169.11028 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.117556 138.5
[M+Na]+ 192.099498 143.1
[M-H]- 168.103004 137.8
[M+NH4]+ 187.144103 158.6
[M+K]+ 208.073438 140.4
[M+H-H2O]+ 152.107540 132.9
[M+HCOO]- 214.108481 153.0
[M+CH3COO]- 228.124131 172.8
[M+Na-2H]- 190.084946 140.4
[M]+ 169.10973142 130.8
[M]- 169.11082858 130.8
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