CID 124993

4-(aminomethyl)benzene-1,3-diol hydrochloride

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1=CC(=C(C=C1O)O)CN
InChI
InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)3-7(5)10/h1-3,9-10H,4,8H2
InChIKey
BJJYHNCUAZNAOP-UHFFFAOYSA-N
Compound name
4-(aminomethyl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

139.06332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 126.1
[M+Na]+ 162.05254 134.5
[M-H]- 138.05604 127.4
[M+NH4]+ 157.09714 146.3
[M+K]+ 178.02648 131.9
[M+H-H2O]+ 122.06058 121.2
[M+HCOO]- 184.06152 149.2
[M+CH3COO]- 198.07717 170.7
[M+Na-2H]- 160.03799 132.2
[M]+ 139.06277 123.4
[M]- 139.06387 123.4
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