CID 69350181

1-aminocyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1=CC(C(C=C1)(N)O)O
InChI
InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2
InChIKey
PWWIBLJDJCLRSC-UHFFFAOYSA-N
Compound name
1-aminocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

127.06333 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.5
[M+Na]+ 150.052548 131.3
[M-H]- 126.056054 124.6
[M+NH4]+ 145.097153 145.9
[M+K]+ 166.026488 129.3
[M+H-H2O]+ 110.060590 119.5
[M+HCOO]- 172.061531 145.4
[M+CH3COO]- 186.077181 166.3
[M+Na-2H]- 148.037996 131.0
[M]+ 127.06278142 119.0
[M]- 127.06387858 119.0
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