CID 3060867
Benzothiazole, 2-(3,5-dimethyl-4-(1-methylethyl)-1h-pyrazol-1-yl)-6-nitro-
Structural Information
- Molecular Formula
- C15H16N4O2S
- SMILES
- CC1=C(C(=NN1C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C)C(C)C
- InChI
- InChI=1S/C15H16N4O2S/c1-8(2)14-9(3)17-18(10(14)4)15-16-12-6-5-11(19(20)21)7-13(12)22-15/h5-8H,1-4H3
- InChIKey
- KGDXEFXYYHPMBR-UHFFFAOYSA-N
- Compound name
- 2-(3,5-dimethyl-4-propan-2-ylpyrazol-1-yl)-6-nitro-1,3-benzothiazole
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 317.10668 | 172.4 |
[M+Na]+ | 339.08862 | 183.2 |
[M-H]- | 315.09212 | 178.7 |
[M+NH4]+ | 334.13322 | 188.1 |
[M+K]+ | 355.06256 | 174.7 |
[M+H-H2O]+ | 299.09666 | 169.6 |
[M+HCOO]- | 361.09760 | 190.3 |
[M+CH3COO]- | 375.11325 | 202.2 |
[M+Na-2H]- | 337.07407 | 173.4 |
[M]+ | 316.09885 | 176.9 |
[M]- | 316.09995 | 176.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.