CID 6869568

303107-04-2

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
CC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C16H13BrN4OS/c1-10-2-4-11(5-3-10)9-18-21-16(22)13-8-12(19-20-13)14-6-7-15(17)23-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKey
KNLLMAHHYWSGMZ-GIJQJNRQSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.99933 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 177.0
[M+Na]+ 410.98855 179.7
[M+NH4]+ 406.03315 180.6
[M+K]+ 426.96249 180.4
[M-H]- 386.99205 180.1
[M+Na-2H]- 408.97400 181.8
[M]+ 387.99878 177.3
[M]- 387.99988 177.3
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.