CID 6454278

6dtx2r9t6a

Structural Information

Molecular Formula
C12H21N2
SMILES
C[N+](C)(CCCN)CC1=CC=CC=C1
InChI
InChI=1S/C12H21N2/c1-14(2,10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,13H2,1-2H3/q+1
InChIKey
PFMHXSKWMSCZAH-UHFFFAOYSA-N
Compound name
3-aminopropyl-benzyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

193.17047 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.17775 143.3
[M+Na]+ 216.15969 148.5
[M-H]- 192.16319 147.6
[M+NH4]+ 211.20429 162.7
[M+K]+ 232.13363 141.0
[M+H-H2O]+ 176.16773 139.8
[M+HCOO]- 238.16867 167.8
[M+CH3COO]- 252.18432 185.8
[M+Na-2H]- 214.14514 153.0
[M]+ 193.16992 141.6
[M]- 193.17102 141.6
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