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
2
Annotation Hits

0
References

14388
Patents

168.08987 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 135.6
[M+Na]+ 191.079088 142.1
[M-H]- 167.082594 138.4
[M+NH4]+ 186.123693 156.8
[M+K]+ 207.053028 142.1
[M+H-H2O]+ 151.087130 129.5
[M+HCOO]- 213.088071 164.0
[M+CH3COO]- 227.103721 188.1
[M+Na-2H]- 189.064536 141.9
[M]+ 168.08932142 139.1
[M]- 168.09041858 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