CID 86277443

3-isocyanato-2,4-dimethylpentane

Structural Information

Molecular Formula
C8H15NO
SMILES
CC(C)C(C(C)C)N=C=O
InChI
InChI=1S/C8H15NO/c1-6(2)8(7(3)4)9-5-10/h6-8H,1-4H3
InChIKey
OXFZJSOZHUVGQE-UHFFFAOYSA-N
Compound name
3-isocyanato-2,4-dimethylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

141.11537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.12265 132.6
[M+Na]+ 164.10459 138.6
[M-H]- 140.10809 134.4
[M+NH4]+ 159.14919 154.7
[M+K]+ 180.07853 139.4
[M+H-H2O]+ 124.11263 127.6
[M+HCOO]- 186.11357 156.0
[M+CH3COO]- 200.12922 182.8
[M+Na-2H]- 162.09004 135.7
[M]+ 141.11482 133.8
[M]- 141.11592 133.8
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

No patent data available for this compound.