CID 44722293

302918-14-5

Structural Information

Molecular Formula
C19H20BrN5OS
SMILES
CCN(CC)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C19H20BrN5OS/c1-3-25(4-2)14-7-5-13(6-8-14)12-21-24-19(26)16-11-15(22-23-16)17-9-10-18(20)27-17/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKey
NFLKPVRKGRUYTE-CIAFOILYSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0572 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.06448 188.8
[M+Na]+ 468.04642 199.3
[M-H]- 444.04992 200.9
[M+NH4]+ 463.09102 203.5
[M+K]+ 484.02036 186.2
[M+H-H2O]+ 428.05446 185.3
[M+HCOO]- 490.05540 209.2
[M+CH3COO]- 504.07105 229.8
[M+Na-2H]- 466.03187 190.0
[M]+ 445.05665 211.5
[M]- 445.05775 211.5
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.