CID 37182
2-methyl-3,5-dinitroaniline
Structural Information
- Molecular Formula
- C7H7N3O4
- SMILES
- CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
- InChI
- InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
- InChIKey
- IEEJAAUSLQCGJH-UHFFFAOYSA-N
- Compound name
- 2-methyl-3,5-dinitroaniline
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 198.05094 | 137.5 |
[M+Na]+ | 220.03288 | 144.7 |
[M-H]- | 196.03638 | 141.4 |
[M+NH4]+ | 215.07748 | 154.3 |
[M+K]+ | 236.00682 | 135.2 |
[M+H-H2O]+ | 180.04092 | 140.5 |
[M+HCOO]- | 242.04186 | 164.3 |
[M+CH3COO]- | 256.05751 | 176.4 |
[M+Na-2H]- | 218.01833 | 145.7 |
[M]+ | 197.04311 | 133.5 |
[M]- | 197.04421 | 133.5 |