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
3
Annotation Hits

1
References

8259
Patents

157.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.03671 128.5
[M+Na]+ 180.01865 139.1
[M-H]- 156.02215 131.3
[M+NH4]+ 175.06325 149.9
[M+K]+ 195.99259 134.9
[M+H-H2O]+ 140.02669 124.8
[M+HCOO]- 202.02763 148.2
[M+CH3COO]- 216.04328 176.1
[M+Na-2H]- 178.00410 133.9
[M]+ 157.02888 128.6
[M]- 157.02998 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