CID 157641

84540-50-1

Structural Information

Molecular Formula
C7H8ClNO
SMILES
CC1=C(C(=C(C=C1)N)Cl)O
InChI
InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3
InChIKey
XYRDGCCCBJITBH-UHFFFAOYSA-N
Compound name
3-amino-2-chloro-6-methylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

9268
Patents

157.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.036706 128.5
[M+Na]+ 180.018648 139.1
[M-H]- 156.022154 131.3
[M+NH4]+ 175.063253 149.9
[M+K]+ 195.992588 134.9
[M+H-H2O]+ 140.026690 124.8
[M+HCOO]- 202.027631 148.2
[M+CH3COO]- 216.043281 176.1
[M+Na-2H]- 178.004096 133.9
[M]+ 157.02888142 128.6
[M]- 157.02997858 128.6
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