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

13
Patents

159.06842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 131.3
[M+Na]+ 182.05764 141.3
[M-H]- 158.06114 140.5
[M+NH4]+ 177.10224 147.8
[M+K]+ 198.03158 138.5
[M+H-H2O]+ 142.06568 124.5
[M+HCOO]- 204.06662 159.1
[M+CH3COO]- 218.08227 184.3
[M+Na-2H]- 180.04309 139.5
[M]+ 159.06787 134.1
[M]- 159.06897 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