CID 6869571

307975-68-4

Structural Information

Molecular Formula
C17H13BrN4OS
SMILES
C1=CC=C(C=C1)/C=C/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C17H13BrN4OS/c18-16-9-8-15(24-16)13-11-14(21-20-13)17(23)22-19-10-4-7-12-5-2-1-3-6-12/h1-11H,(H,20,21)(H,22,23)/b7-4+,19-10+
InChIKey
CTNRMOGXPQACJN-XLWYYFMFSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.99933 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.00661 180.4
[M+Na]+ 422.98855 182.6
[M+NH4]+ 418.03315 183.6
[M+K]+ 438.96249 182.8
[M-H]- 398.99205 183.1
[M+Na-2H]- 420.97400 185.0
[M]+ 399.99878 180.4
[M]- 399.99988 180.4
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.