CID 581438

Alpha-(4-chloroanilino)-ortho-cresol

Structural Information

Molecular Formula
C13H12ClNO
SMILES
C1=CC=C(C(=C1)CNC2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C13H12ClNO/c14-11-5-7-12(8-6-11)15-9-10-3-1-2-4-13(10)16/h1-8,15-16H,9H2
InChIKey
SJLCTRSOOSLQST-UHFFFAOYSA-N
Compound name
2-[(4-chloroanilino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

233.06075 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06803 149.1
[M+Na]+ 256.04997 157.6
[M-H]- 232.05347 154.6
[M+NH4]+ 251.09457 167.0
[M+K]+ 272.02391 151.6
[M+H-H2O]+ 216.05801 143.0
[M+HCOO]- 278.05895 169.1
[M+CH3COO]- 292.07460 189.4
[M+Na-2H]- 254.03542 155.7
[M]+ 233.06020 149.7
[M]- 233.06130 149.7
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