CID 61277

Isopropyl isocyanate

Structural Information

Molecular Formula
C4H7NO
SMILES
CC(C)N=C=O
InChI
InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3
InChIKey
GSLTVFIVJMCNBH-UHFFFAOYSA-N
Compound name
2-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

10475
Patents

85.052765 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 113.3
[M+Na]+ 108.04198 121.4
[M-H]- 84.045489 115.6
[M+NH4]+ 103.08659 137.7
[M+K]+ 124.01592 122.4
[M+H-H2O]+ 68.050025 109.0
[M+HCOO]- 130.05097 140.0
[M+CH3COO]- 144.06662 168.8
[M+Na-2H]- 106.02743 121.1
[M]+ 85.052216 114.3
[M]- 85.053314 114.3
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