CID 104682
3-ethynylaniline
Structural Information
- Molecular Formula
- C8H7N
- SMILES
- C#CC1=CC(=CC=C1)N
- InChI
- InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
- InChIKey
- NNKQLUVBPJEUOR-UHFFFAOYSA-N
- Compound name
- 3-ethynylaniline
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 118.06512 | 124.8 |
[M+Na]+ | 140.04706 | 137.5 |
[M+NH4]+ | 135.09167 | 130.7 |
[M+K]+ | 156.02100 | 127.9 |
[M-H]- | 116.05057 | 120.0 |
[M+Na-2H]- | 138.03251 | 129.7 |
[M]+ | 117.05730 | 124.5 |
[M]- | 117.05839 | 124.5 |