CID 117779334

1-cyclopropyl-4-isocyanatobenzene

Structural Information

Molecular Formula
C10H9NO
SMILES
C1CC1C2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C10H9NO/c12-7-11-10-5-3-9(4-6-10)8-1-2-8/h3-6,8H,1-2H2
InChIKey
VWOOCUCYLRCKDX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

159.06842 Da
Monoisotopic Mass

3.6
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

No literature data available for this compound.

Patent stripe

patents stripe