CID 17719

2778-42-9

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O
InChI
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3
InChIKey
AZYRZNIYJDKRHO-UHFFFAOYSA-N
Compound name
1,3-bis(2-isocyanatopropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

19566
Patents

244.12119 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 157.1
[M+Na]+ 267.11041 167.5
[M+NH4]+ 262.15501 163.5
[M+K]+ 283.08435 161.9
[M-H]- 243.11391 158.6
[M+Na-2H]- 265.09586 163.4
[M]+ 244.12064 158.9
[M]- 244.12174 158.9
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