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]+ 142.122646 132.6
[M+Na]+ 164.104588 138.6
[M-H]- 140.108094 134.4
[M+NH4]+ 159.149193 154.7
[M+K]+ 180.078528 139.4
[M+H-H2O]+ 124.112630 127.6
[M+HCOO]- 186.113571 156.0
[M+CH3COO]- 200.129221 182.8
[M+Na-2H]- 162.090036 135.7
[M]+ 141.11482142 133.8
[M]- 141.11591858 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.