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

9
Patents

127.09972 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 126.7
[M+Na]+ 150.08894 134.3
[M-H]- 126.09244 128.7
[M+NH4]+ 145.13354 149.7
[M+K]+ 166.06288 134.4
[M+H-H2O]+ 110.09698 122.4
[M+HCOO]- 172.09792 151.9
[M+CH3COO]- 186.11357 177.4
[M+Na-2H]- 148.07439 134.8
[M]+ 127.09917 129.1
[M]- 127.10027 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