CID 582709

(2-isocyanatocyclopropyl)benzene

Structural Information

Molecular Formula
C10H9NO
SMILES
C1C(C1N=C=O)C2=CC=CC=C2
InChI
InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2
InChIKey
DYUXVJAFBUZREW-UHFFFAOYSA-N
Compound name
(2-isocyanatocyclopropyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

716
Patents

159.06842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.075696 131.3
[M+Na]+ 182.057638 141.3
[M-H]- 158.061144 140.5
[M+NH4]+ 177.102243 147.8
[M+K]+ 198.031578 138.5
[M+H-H2O]+ 142.065680 124.5
[M+HCOO]- 204.066621 159.1
[M+CH3COO]- 218.082271 184.3
[M+Na-2H]- 180.043086 139.5
[M]+ 159.06787142 134.1
[M]- 159.06896858 134.1
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