CID 53364038

1312603-46-5

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
C=CCOCC1=C(C=CC(=C1)N)OCCCl
InChI
InChI=1S/C12H16ClNO2/c1-2-6-15-9-10-8-11(14)3-4-12(10)16-7-5-13/h2-4,8H,1,5-7,9,14H2
InChIKey
VYSMZKMFYRHJDD-UHFFFAOYSA-N
Compound name
4-(2-chloroethoxy)-3-(prop-2-enoxymethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08696 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09424 153.1
[M+Na]+ 264.07618 161.3
[M-H]- 240.07968 156.1
[M+NH4]+ 259.12078 171.4
[M+K]+ 280.05012 156.6
[M+H-H2O]+ 224.08422 147.6
[M+HCOO]- 286.08516 173.2
[M+CH3COO]- 300.10081 193.8
[M+Na-2H]- 262.06163 157.0
[M]+ 241.08641 157.3
[M]- 241.08751 157.3
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

No patent data available for this compound.