CID 1298028
609796-11-4
Structural Information
- Molecular Formula
- C22H20N4O4S
- SMILES
- C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)NCC4=CN=CC=C4
- InChI
- InChI=1S/C22H20N4O4S/c27-20(15-7-9-16(10-8-15)26(29)30)25-22-19(17-5-1-2-6-18(17)31-22)21(28)24-13-14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6,13H2,(H,24,28)(H,25,27)
- InChIKey
- VETIMHIGJSBRRG-UHFFFAOYSA-N
- Compound name
- 2-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 437.12778 | 196.3 |
[M+Na]+ | 459.10972 | 197.6 |
[M-H]- | 435.11322 | 204.4 |
[M+NH4]+ | 454.15432 | 204.7 |
[M+K]+ | 475.08366 | 188.5 |
[M+H-H2O]+ | 419.11776 | 191.0 |
[M+HCOO]- | 481.11870 | 212.0 |
[M+CH3COO]- | 495.13435 | 223.8 |
[M+Na-2H]- | 457.09517 | 199.4 |
[M]+ | 436.11995 | 193.0 |
[M]- | 436.12105 | 193.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.