CID 367747

Nsc637686

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CCOC(=O)C1=C(CSC1=NC2=CC=CC=C2)NNC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C21H21N3O3S/c1-2-27-21(26)19-17(14-28-20(19)22-16-11-7-4-8-12-16)23-24-18(25)13-15-9-5-3-6-10-15/h3-12,23H,2,13-14H2,1H3,(H,24,25)
InChIKey
VOGYSDOJYXBRSZ-UHFFFAOYSA-N
Compound name
ethyl 3-[2-(2-phenylacetyl)hydrazinyl]-5-phenylimino-2H-thiophene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.13037 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 193.8
[M+Na]+ 418.11959 197.4
[M-H]- 394.12309 204.2
[M+NH4]+ 413.16419 206.2
[M+K]+ 434.09353 192.8
[M+H-H2O]+ 378.12763 184.2
[M+HCOO]- 440.12857 215.0
[M+CH3COO]- 454.14422 226.0
[M+Na-2H]- 416.10504 193.7
[M]+ 395.12982 195.6
[M]- 395.13092 195.6
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.