CID 2733394

2,4,6-trimethyl-1,3-phenylene diisocyanate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

CC1=CC(=C(C(=C1N=C=O)C)N=C=O)C

InChI

InChI=1S/C11H10N2O2/c1-7-4-8(2)11(13-6-15)9(3)10(7)12-5-14/h4H,1-3H3

InChIKey

OSVNEGAPNXBADJ-UHFFFAOYSA-N

Compound name

2,4-diisocyanato-1,3,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 973
Patents: 202.07423 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]+	203.08151	139.5
[M+Na]+	225.06345	150.2
[M-H]-	201.06695	147.1
[M+NH4]+	220.10805	160.4
[M+K]+	241.03739	148.3
[M+H-H2O]+	185.07149	133.2
[M+HCOO]-	247.07243	169.7
[M+CH3COO]-	261.08808	196.3
[M+Na-2H]-	223.04890	145.6
[M]+	202.07368	143.9
[M]-	202.07478	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe