CID 142169

4-heptylaniline

Structural Information

Molecular Formula
C13H21N
SMILES
CCCCCCCC1=CC=C(C=C1)N
InChI
InChI=1S/C13H21N/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3
InChIKey
BNEWZYZRLNNWNR-UHFFFAOYSA-N
Compound name
4-heptylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

486
Patents

191.1674 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.17468 146.5
[M+Na]+ 214.15662 152.3
[M-H]- 190.16012 149.1
[M+NH4]+ 209.20122 165.9
[M+K]+ 230.13056 149.0
[M+H-H2O]+ 174.16466 140.1
[M+HCOO]- 236.16560 170.1
[M+CH3COO]- 250.18125 188.8
[M+Na-2H]- 212.14207 151.1
[M]+ 191.16685 146.5
[M]- 191.16795 146.5
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