CID 19022276

2-isocyanato-2-methylpentane

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCC(C)(C)N=C=O
InChI
InChI=1S/C7H13NO/c1-4-5-7(2,3)8-6-9/h4-5H2,1-3H3
InChIKey
FIYUGTLHBRHIKJ-UHFFFAOYSA-N
Compound name
2-isocyanato-2-methylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

127.09972 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 126.7
[M+Na]+ 150.088938 134.3
[M-H]- 126.092444 128.7
[M+NH4]+ 145.133543 149.7
[M+K]+ 166.062878 134.4
[M+H-H2O]+ 110.096980 122.4
[M+HCOO]- 172.097921 151.9
[M+CH3COO]- 186.113571 177.4
[M+Na-2H]- 148.074386 134.8
[M]+ 127.09917142 129.1
[M]- 127.10026858 129.1
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