CID 1268285

4-benzyloxy-3-chloroaniline

Structural Information

Molecular Formula
C13H12ClNO
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C13H12ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKey
WOWKZTBVWKKGJV-UHFFFAOYSA-N
Compound name
3-chloro-4-phenylmethoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

411
Patents

233.06075 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.068026 149.6
[M+Na]+ 256.049968 158.6
[M-H]- 232.053474 156.0
[M+NH4]+ 251.094573 168.0
[M+K]+ 272.023908 153.1
[M+H-H2O]+ 216.058010 143.2
[M+HCOO]- 278.058951 170.4
[M+CH3COO]- 292.074601 191.3
[M+Na-2H]- 254.035416 155.6
[M]+ 233.06020142 151.1
[M]- 233.06129858 151.1
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