CID 82666

4-amino-2,3,6-trimethylphenol hydrochloride

Structural Information

Molecular Formula
C9H13NO
SMILES
CC1=CC(=C(C(=C1O)C)C)N
InChI
InChI=1S/C9H13NO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,11H,10H2,1-3H3
InChIKey
OZIFWVTUTMBIOH-UHFFFAOYSA-N
Compound name
4-amino-2,3,6-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

106
Patents

151.09972 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.106996 130.8
[M+Na]+ 174.088938 140.8
[M-H]- 150.092444 134.0
[M+NH4]+ 169.133543 152.1
[M+K]+ 190.062878 138.2
[M+H-H2O]+ 134.096980 126.2
[M+HCOO]- 196.097921 154.5
[M+CH3COO]- 210.113571 179.6
[M+Na-2H]- 172.074386 135.0
[M]+ 151.09917142 130.1
[M]- 151.10026858 130.1
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