CID 56597779

Thymyl formate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC(=C(C=C1)C(C)C)OC=O

InChI

InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3

InChIKey

IWAIRWGSZFYSES-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylphenyl) formate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 18
Patents: 178.09938 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.106656	136.7
[M+Na]+	201.088598	145.2
[M-H]-	177.092104	140.9
[M+NH4]+	196.133203	157.4
[M+K]+	217.062538	143.9
[M+H-H2O]+	161.096640	131.3
[M+HCOO]-	223.097581	160.4
[M+CH3COO]-	237.113231	183.7
[M+Na-2H]-	199.074046	141.4
[M]+	178.09883142	139.8
[M]-	178.09992858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe