CID 4601835

4-isocyanatobenzyl cyanide

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC(=CC=C1CC#N)N=C=O
InChI
InChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2
InChIKey
DFMDTDBDIAZYNT-UHFFFAOYSA-N
Compound name
2-(4-isocyanatophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

158.04802 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 133.1
[M+Na]+ 181.03724 143.6
[M-H]- 157.04074 137.7
[M+NH4]+ 176.08184 152.3
[M+K]+ 197.01118 140.7
[M+H-H2O]+ 141.04528 120.5
[M+HCOO]- 203.04622 156.7
[M+CH3COO]- 217.06187 193.1
[M+Na-2H]- 179.02269 140.6
[M]+ 158.04747 129.2
[M]- 158.04857 129.2
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