CID 13631

N-(2-chloroethyl)aniline

Structural Information

Molecular Formula
C8H10ClN
SMILES
C1=CC=C(C=C1)NCCCl
InChI
InChI=1S/C8H10ClN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey
KTDILAZSFSAPMD-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

216
Patents

155.05017 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.057446 129.8
[M+Na]+ 178.039388 137.6
[M-H]- 154.042894 133.1
[M+NH4]+ 173.083993 151.4
[M+K]+ 194.013328 133.8
[M+H-H2O]+ 138.047430 124.9
[M+HCOO]- 200.048371 151.1
[M+CH3COO]- 214.064021 177.1
[M+Na-2H]- 176.024836 138.4
[M]+ 155.04962142 130.6
[M]- 155.05071858 130.6
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