CID 180626

95148-50-8

Structural Information

Molecular Formula
C14H20ClNO4
SMILES
CCCCNCC(COC1=C(C=CC(=C1)C(=O)O)Cl)O
InChI
InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKey
IZPPAHZRVDTEHO-UHFFFAOYSA-N
Compound name
3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1081 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11538 167.6
[M+Na]+ 324.09732 173.2
[M-H]- 300.10082 168.1
[M+NH4]+ 319.14192 182.0
[M+K]+ 340.07126 169.0
[M+H-H2O]+ 284.10536 162.0
[M+HCOO]- 346.10630 183.1
[M+CH3COO]- 360.12195 201.5
[M+Na-2H]- 322.08277 168.3
[M]+ 301.10755 171.5
[M]- 301.10865 171.5
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.