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]+ 288.12303 164.0
[M+Na]+ 310.10497 170.9
[M-H]- 286.10847 170.5
[M+NH4]+ 305.14957 178.2
[M+K]+ 326.07891 168.7
[M+H-H2O]+ 270.11301 157.3
[M+HCOO]- 332.11395 183.7
[M+CH3COO]- 346.12960 198.2
[M+Na-2H]- 308.09042 169.6
[M]+ 287.11520 165.8
[M]- 287.11630 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.