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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1205 Da
Monoisotopic Mass

4.1
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.