CID 6867167

302917-86-8

Structural Information

Molecular Formula
C17H16BrN5OS
SMILES
CN(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C17H16BrN5OS/c1-23(2)12-5-3-11(4-6-12)10-19-22-17(24)14-9-13(20-21-14)15-7-8-16(18)25-15/h3-10H,1-2H3,(H,20,21)(H,22,24)/b19-10+
InChIKey
OYGGOIVEDRQQKD-VXLYETTFSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.02588 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03316 180.5
[M+Na]+ 440.01510 191.9
[M-H]- 416.01860 193.0
[M+NH4]+ 435.05970 196.3
[M+K]+ 455.98904 179.1
[M+H-H2O]+ 400.02314 177.4
[M+HCOO]- 462.02408 201.6
[M+CH3COO]- 476.03973 193.7
[M+Na-2H]- 438.00055 182.6
[M]+ 417.02533 202.6
[M]- 417.02643 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.