CID 61033

Propyl isocyanate

Structural Information

Molecular Formula
C4H7NO
SMILES
CCCN=C=O
InChI
InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey
OQURWGJAWSLGQG-UHFFFAOYSA-N
Compound name
1-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

15573
Patents

85.052765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 112.8
[M+Na]+ 108.04198 121.1
[M-H]- 84.045489 114.9
[M+NH4]+ 103.08659 137.2
[M+K]+ 124.01592 121.7
[M+H-H2O]+ 68.050025 108.4
[M+HCOO]- 130.05097 140.5
[M+CH3COO]- 144.06662 168.1
[M+Na-2H]- 106.02743 121.9
[M]+ 85.052216 114.5
[M]- 85.053314 114.5
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