CID 12512909

4-chloro-n-propylaniline

Structural Information

Molecular Formula
C9H12ClN
SMILES
CCCNC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H12ClN/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,11H,2,7H2,1H3
InChIKey
PKLDFALGUIOLDX-UHFFFAOYSA-N
Compound name
4-chloro-N-propylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

169.06583 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.073106 134.3
[M+Na]+ 192.055048 142.6
[M-H]- 168.058554 137.8
[M+NH4]+ 187.099653 155.6
[M+K]+ 208.028988 138.6
[M+H-H2O]+ 152.063090 129.4
[M+HCOO]- 214.064031 155.3
[M+CH3COO]- 228.079681 181.2
[M+Na-2H]- 190.040496 141.6
[M]+ 169.06528142 135.8
[M]- 169.06637858 135.8
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