CID 3343484

1,5-diisocyanato-2-methylpentane

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC(CCCN=C=O)CN=C=O
InChI
InChI=1S/C8H12N2O2/c1-8(5-10-7-12)3-2-4-9-6-11/h8H,2-5H2,1H3
InChIKey
AHBNSOZREBSAMG-UHFFFAOYSA-N
Compound name
1,5-diisocyanato-2-methylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13195
Patents

168.08987 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 135.6
[M+Na]+ 191.07909 142.1
[M-H]- 167.08259 138.4
[M+NH4]+ 186.12369 156.8
[M+K]+ 207.05303 142.1
[M+H-H2O]+ 151.08713 129.5
[M+HCOO]- 213.08807 164.0
[M+CH3COO]- 227.10372 188.1
[M+Na-2H]- 189.06454 141.9
[M]+ 168.08932 139.1
[M]- 168.09042 139.1
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