CID 57828103

42563-39-3

Structural Information

Molecular Formula
C4H7NO
SMILES
[C-]#[N+]CCCO
InChI
InChI=1S/C4H7NO/c1-5-3-2-4-6/h6H,2-4H2
InChIKey
FRBLEILVKYSMLM-UHFFFAOYSA-N
Compound name
3-isocyanopropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

85.052765 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 118.2
[M+Na]+ 108.041983 127.6
[M-H]- 84.045489 117.1
[M+NH4]+ 103.086588 138.6
[M+K]+ 124.015923 122.3
[M+H-H2O]+ 68.050025 112.8
[M+HCOO]- 130.050966 137.4
[M+CH3COO]- 144.066616 167.2
[M+Na-2H]- 106.027431 126.4
[M]+ 85.05221642 110.4
[M]- 85.05331358 110.4
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