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

6
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]+ 108.04198 127.6
[M-H]- 84.045489 117.1
[M+NH4]+ 103.08659 138.6
[M+K]+ 124.01592 122.3
[M+H-H2O]+ 68.050025 112.8
[M+HCOO]- 130.05097 137.4
[M+CH3COO]- 144.06662 167.2
[M+Na-2H]- 106.02743 126.4
[M]+ 85.052216 110.4
[M]- 85.053314 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