CID 7040

2,6-diisocyanatotoluene

Structural Information

Molecular Formula
C9H6N2O2
SMILES
CC1=C(C=CC=C1N=C=O)N=C=O
InChI
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
InChIKey
RUELTTOHQODFPA-UHFFFAOYSA-N
Compound name
1,3-diisocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

65
References

136017
Patents

174.04292 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.050196 131.3
[M+Na]+ 197.032138 141.0
[M-H]- 173.035644 138.5
[M+NH4]+ 192.076743 152.7
[M+K]+ 213.006078 139.5
[M+H-H2O]+ 157.040180 124.9
[M+HCOO]- 219.041121 162.3
[M+CH3COO]- 233.056771 187.8
[M+Na-2H]- 195.017586 139.9
[M]+ 174.04237142 134.2
[M]- 174.04346858 134.2
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