CID 2759378

1-isocyano-3-methylbutane

Structural Information

Molecular Formula
C6H11N
SMILES
CC(C)CC[N+]#[C-]
InChI
InChI=1S/C6H11N/c1-6(2)4-5-7-3/h6H,4-5H2,1-2H3
InChIKey
DIFGJIXDZASZDX-UHFFFAOYSA-N
Compound name
1-isocyano-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

97.08915 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.096426 123.7
[M+Na]+ 120.07837 132.5
[M-H]- 96.081874 123.5
[M+NH4]+ 115.12297 144.2
[M+K]+ 136.05231 127.5
[M+H-H2O]+ 80.086410 117.9
[M+HCOO]- 142.08735 142.5
[M+CH3COO]- 156.10300 174.4
[M+Na-2H]- 118.06382 130.1
[M]+ 97.088601 116.3
[M]- 97.089699 116.3
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