CID 76639

Benzyl isocyanate

Structural Information

Molecular Formula
C8H7NO
SMILES
C1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
YDNLNVZZTACNJX-UHFFFAOYSA-N
Compound name
isocyanatomethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

13259
Patents

133.05276 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 123.3
[M+Na]+ 156.04198 131.4
[M-H]- 132.04548 128.5
[M+NH4]+ 151.08658 145.6
[M+K]+ 172.01592 130.0
[M+H-H2O]+ 116.05002 117.4
[M+HCOO]- 178.05096 151.5
[M+CH3COO]- 192.06661 175.4
[M+Na-2H]- 154.02743 133.0
[M]+ 133.05221 124.0
[M]- 133.05331 124.0
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