CID 12125
3-nitrophenylacetonitrile
Structural Information
- Molecular Formula
- C8H6N2O2
- SMILES
- C1=CC(=CC(=C1)[N+](=O)[O-])CC#N
- InChI
- InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
- InChIKey
- WAVKEPUFQMUGBP-UHFFFAOYSA-N
- Compound name
- 2-(3-nitrophenyl)acetonitrile
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 163.05020 | 137.1 |
[M+Na]+ | 185.03214 | 146.6 |
[M-H]- | 161.03564 | 140.4 |
[M+NH4]+ | 180.07674 | 154.9 |
[M+K]+ | 201.00608 | 140.6 |
[M+H-H2O]+ | 145.04018 | 129.0 |
[M+HCOO]- | 207.04112 | 159.1 |
[M+CH3COO]- | 221.05677 | 185.3 |
[M+Na-2H]- | 183.01759 | 144.5 |
[M]+ | 162.04237 | 130.9 |
[M]- | 162.04347 | 130.9 |