CID 317413

Pyrocatechol, 4-(2-piperonylaminoethyl)-, hydrochloride

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1OC2=C(O1)C=C(C=C2)CNCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H17NO4/c18-13-3-1-11(7-14(13)19)5-6-17-9-12-2-4-15-16(8-12)21-10-20-15/h1-4,7-8,17-19H,5-6,9-10H2
InChIKey
FCXOEWXFVFILOY-UHFFFAOYSA-N
Compound name
4-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 164.0
[M+Na]+ 310.104968 170.9
[M-H]- 286.108474 170.5
[M+NH4]+ 305.149573 178.2
[M+K]+ 326.078908 168.7
[M+H-H2O]+ 270.113010 157.3
[M+HCOO]- 332.113951 183.7
[M+CH3COO]- 346.129601 198.2
[M+Na-2H]- 308.090416 169.6
[M]+ 287.11520142 165.8
[M]- 287.11629858 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.