CID 91623

3,4-dihydroxybenzylamine

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1=CC(=C(C=C1CN)O)O
InChI
InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2
InChIKey
YFMPSMITLLBENU-UHFFFAOYSA-N
Compound name
4-(aminomethyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

83
References

1446
Patents

139.06332 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 126.1
[M+Na]+ 162.052538 134.5
[M-H]- 138.056044 127.4
[M+NH4]+ 157.097143 146.3
[M+K]+ 178.026478 131.9
[M+H-H2O]+ 122.060580 121.2
[M+HCOO]- 184.061521 149.2
[M+CH3COO]- 198.077171 170.7
[M+Na-2H]- 160.037986 132.2
[M]+ 139.06277142 123.4
[M]- 139.06386858 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