CID 8573

Phthalofyne

Structural Information

Molecular Formula
C14H14O4
SMILES
CCC(C)(C#C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)
InChIKey
CZGIRAWWWHPJHM-UHFFFAOYSA-N
Compound name
2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

581
Patents

246.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 159.3
[M+Na]+ 269.07842 168.1
[M-H]- 245.08192 160.2
[M+NH4]+ 264.12302 173.9
[M+K]+ 285.05236 164.7
[M+H-H2O]+ 229.08646 147.7
[M+HCOO]- 291.08740 173.1
[M+CH3COO]- 305.10305 198.1
[M+Na-2H]- 267.06387 160.9
[M]+ 246.08865 155.7
[M]- 246.08975 155.7
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