CID 14147337

2-(3-methyl-4-nitrophenyl)acetonitrile

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=C(C=CC(=C1)CC#N)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2/c1-7-6-8(4-5-10)2-3-9(7)11(12)13/h2-3,6H,4H2,1H3
InChIKey
TZKDDKCXHPQTSC-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

176.05858 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 140.7
[M+Na]+ 199.047798 150.6
[M-H]- 175.051304 144.3
[M+NH4]+ 194.092403 158.3
[M+K]+ 215.021738 144.5
[M+H-H2O]+ 159.055840 132.7
[M+HCOO]- 221.056781 162.4
[M+CH3COO]- 235.072431 189.0
[M+Na-2H]- 197.033246 147.1
[M]+ 176.05803142 135.1
[M]- 176.05912858 135.1
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