CID 3051301

1-pyrrolidineethanol, alpha-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H25NO
SMILES
C1CCN(C1)COCC2=C3CCCC3=CC4=C2CCC4
InChI
InChI=1S/C18H25NO/c1-2-10-19(9-1)13-20-12-18-16-7-3-5-14(16)11-15-6-4-8-17(15)18/h11H,1-10,12-13H2
InChIKey
TVAQRGHXXFHXON-UHFFFAOYSA-N
Compound name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.1936 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.200876 168.3
[M+Na]+ 294.182818 173.2
[M-H]- 270.186324 174.6
[M+NH4]+ 289.227423 190.2
[M+K]+ 310.156758 169.0
[M+H-H2O]+ 254.190860 161.5
[M+HCOO]- 316.191801 186.4
[M+CH3COO]- 330.207451 179.1
[M+Na-2H]- 292.168266 165.8
[M]+ 271.19305142 165.7
[M]- 271.19414858 165.7
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.