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

1080
Patents

202.07423 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.081506 139.5
[M+Na]+ 225.063448 150.2
[M-H]- 201.066954 147.1
[M+NH4]+ 220.108053 160.4
[M+K]+ 241.037388 148.3
[M+H-H2O]+ 185.071490 133.2
[M+HCOO]- 247.072431 169.7
[M+CH3COO]- 261.088081 196.3
[M+Na-2H]- 223.048896 145.6
[M]+ 202.07368142 143.9
[M]- 202.07477858 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe