CID 22706937

1,3-diethyl-2,4-diisocyanato-5-methylbenzene

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCC1=C(C(=C(C(=C1)C)N=C=O)CC)N=C=O
InChI
InChI=1S/C13H14N2O2/c1-4-10-6-9(3)12(14-7-16)11(5-2)13(10)15-8-17/h6H,4-5H2,1-3H3
InChIKey
YJCCKJOGVKKKIH-UHFFFAOYSA-N
Compound name
1,3-diethyl-2,4-diisocyanato-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

582
Patents

230.10553 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 148.9
[M+Na]+ 253.09475 158.7
[M-H]- 229.09825 156.1
[M+NH4]+ 248.13935 168.7
[M+K]+ 269.06869 156.3
[M+H-H2O]+ 213.10279 142.1
[M+HCOO]- 275.10373 178.4
[M+CH3COO]- 289.11938 202.4
[M+Na-2H]- 251.08020 153.9
[M]+ 230.10498 154.0
[M]- 230.10608 154.0
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