CID 44722155

307975-49-1

Structural Information

Molecular Formula
C18H15BrN4OS
SMILES
C/C(=C\C1=CC=CC=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C18H15BrN4OS/c1-12(9-13-5-3-2-4-6-13)11-20-23-18(24)15-10-14(21-22-15)16-7-8-17(19)25-16/h2-11H,1H3,(H,21,22)(H,23,24)/b12-9+,20-11+
InChIKey
BURZURFOZONXDF-CVKVKLAESA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.01498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.02226 182.1
[M+Na]+ 437.00420 193.4
[M-H]- 413.00770 193.1
[M+NH4]+ 432.04880 197.6
[M+K]+ 452.97814 179.4
[M+H-H2O]+ 397.01224 179.9
[M+HCOO]- 459.01318 201.0
[M+CH3COO]- 473.02883 194.7
[M+Na-2H]- 434.98965 183.2
[M]+ 414.01443 202.6
[M]- 414.01553 202.6
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.