CID 3078427

121064-27-5

Structural Information

Molecular Formula
C16H21N2
SMILES
CC1(CC2=CC=CC=C2C(=[N+]1C)CCCC#N)C
InChI
InChI=1S/C16H21N2/c1-16(2)12-13-8-4-5-9-14(13)15(18(16)3)10-6-7-11-17/h4-5,8-9H,6-7,10,12H2,1-3H3/q+1
InChIKey
DCMZGBGBXFRSEZ-UHFFFAOYSA-N
Compound name
4-(2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.17047 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.17775 159.2
[M+Na]+ 264.15969 170.2
[M-H]- 240.16319 162.1
[M+NH4]+ 259.20429 176.9
[M+K]+ 280.13363 158.6
[M+H-H2O]+ 224.16773 148.6
[M+HCOO]- 286.16867 175.1
[M+CH3COO]- 300.18432 201.6
[M+Na-2H]- 262.14514 166.2
[M]+ 241.16992 154.5
[M]- 241.17102 154.5
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

patents stripe