CID 11443

2,4-diisocyanato-1-methylbenzene

Structural Information

Molecular Formula
C9H6N2O2
SMILES
CC1=C(C=C(C=C1)N=C=O)N=C=O
InChI
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKey
DVKJHBMWWAPEIU-UHFFFAOYSA-N
Compound name
2,4-diisocyanato-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1088
References

110627
Patents

174.04292 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 134.9
[M+Na]+ 197.03214 147.4
[M+NH4]+ 192.07674 142.6
[M+K]+ 213.00608 140.6
[M-H]- 173.03564 137.9
[M+Na-2H]- 195.01759 142.4
[M]+ 174.04237 137.2
[M]- 174.04347 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe