CID 6869555

303107-02-0

Structural Information

Molecular Formula
C17H15BrN4OS
SMILES
CCC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C17H15BrN4OS/c1-2-11-3-5-12(6-4-11)10-19-22-17(23)14-9-13(20-21-14)15-7-8-16(18)24-15/h3-10H,2H2,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKey
YTZYSQLQQVDLNQ-VXLYETTFSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01498 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02226 177.6
[M+Na]+ 425.00420 190.1
[M-H]- 401.00770 188.9
[M+NH4]+ 420.04880 193.9
[M+K]+ 440.97814 176.2
[M+H-H2O]+ 385.01224 175.5
[M+HCOO]- 447.01318 197.5
[M+CH3COO]- 461.02883 191.0
[M+Na-2H]- 422.98965 179.5
[M]+ 402.01443 199.3
[M]- 402.01553 199.3
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.