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 176.9
[M+Na]+ 422.98855 189.0
[M-H]- 398.99205 187.9
[M+NH4]+ 418.03315 193.1
[M+K]+ 438.96249 174.7
[M+H-H2O]+ 382.99659 174.7
[M+HCOO]- 444.99753 197.1
[M+CH3COO]- 459.01318 190.1
[M+Na-2H]- 420.97400 179.4
[M]+ 399.99878 197.6
[M]- 399.99988 197.6
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.