CID 21900374

Tetramethylxylylene diisocyanate

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CC(C)(C1=CC=CC=C1C(C)(C)N=C=O)N=C=O

InChI

InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-7-5-6-8-12(11)14(3,4)16-10-18/h5-8H,1-4H3

InChIKey

NNOZGCICXAYKLW-UHFFFAOYSA-N

Compound name

1,2-bis(2-isocyanatopropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25069
Patents: 244.12119 Da
Monoisotopic Mass: 4.6
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]+	245.128466	154.7
[M+Na]+	267.110408	162.1
[M-H]-	243.113914	161.2
[M+NH4]+	262.155013	173.2
[M+K]+	283.084348	160.3
[M+H-H2O]+	227.118450	148.3
[M+HCOO]-	289.119391	180.7
[M+CH3COO]-	303.135041	202.5
[M+Na-2H]-	265.095856	162.9
[M]+	244.12064142	158.0
[M]-	244.12173858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe