CID 149768

79490-74-7

Structural Information

Molecular Formula
C7H9NO3
SMILES
C1=C(C=C(C(=C1O)O)O)CN
InChI
InChI=1S/C7H9NO3/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2,9-11H,3,8H2
InChIKey
WHDIPFLMGHMXGP-UHFFFAOYSA-N
Compound name
5-(aminomethyl)benzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

155.05824 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.3
[M+Na]+ 178.04746 140.1
[M+NH4]+ 173.09206 136.3
[M+K]+ 194.02140 136.3
[M-H]- 154.05096 129.8
[M+Na-2H]- 176.03291 133.9
[M]+ 155.05769 130.6
[M]- 155.05879 130.6
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