CID 3022991

4-amino-3-methylpyrocatechol

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC1=C(C=CC(=C1O)O)N
InChI
InChI=1S/C7H9NO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,8H2,1H3
InChIKey
BZWJOZNPOSYQTJ-UHFFFAOYSA-N
Compound name
4-amino-3-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

139.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 125.9
[M+Na]+ 162.052538 135.3
[M-H]- 138.056044 127.6
[M+NH4]+ 157.097143 146.5
[M+K]+ 178.026478 132.7
[M+H-H2O]+ 122.060580 121.3
[M+HCOO]- 184.061521 149.0
[M+CH3COO]- 198.077171 171.9
[M+Na-2H]- 160.037986 131.3
[M]+ 139.06277142 123.6
[M]- 139.06386858 123.6
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