CID 82744

Isopropyl cyanoacrylate

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C(=C)C#N

InChI

InChI=1S/C7H9NO2/c1-5(2)10-7(9)6(3)4-8/h5H,3H2,1-2H3

InChIKey

SQGOMFWCSGKGEP-UHFFFAOYSA-N

Compound name

propan-2-yl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 1005
Patents: 139.06332 Da
Monoisotopic Mass: 1.4
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]+	140.070596	129.0
[M+Na]+	162.052538	137.7
[M-H]-	138.056044	130.1
[M+NH4]+	157.097143	148.6
[M+K]+	178.026478	137.9
[M+H-H2O]+	122.060580	118.0
[M+HCOO]-	184.061521	147.3
[M+CH3COO]-	198.077171	188.3
[M+Na-2H]-	160.037986	132.1
[M]+	139.06277142	125.2
[M]-	139.06386858	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe