CID 135547241

303107-05-3

Structural Information

Molecular Formula
C17H15BrN4O3S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br)O
InChI
InChI=1S/C17H15BrN4O3S/c1-2-25-14-7-10(3-4-13(14)23)9-19-22-17(24)12-8-11(20-21-12)15-5-6-16(18)26-15/h3-9,23H,2H2,1H3,(H,20,21)(H,22,24)/b19-9+
InChIKey
AVORLMPDWZBTLI-DJKKODMXSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.00482 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.01210 182.3
[M+Na]+ 456.99404 194.2
[M-H]- 432.99754 192.6
[M+NH4]+ 452.03864 196.6
[M+K]+ 472.96798 180.8
[M+H-H2O]+ 417.00208 180.2
[M+HCOO]- 479.00302 201.0
[M+CH3COO]- 493.01867 219.8
[M+Na-2H]- 454.97949 183.7
[M]+ 434.00427 205.1
[M]- 434.00537 205.1
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.