CID 135547221

302917-85-7

Structural Information

Molecular Formula
C19H13ClN4O2S
SMILES
C1=CC=C2C(=C1)C=CC(=C2/C=N/NC(=O)C3=NNC(=C3)C4=CC=C(S4)Cl)O
InChI
InChI=1S/C19H13ClN4O2S/c20-18-8-7-17(27-18)14-9-15(23-22-14)19(26)24-21-10-13-12-4-2-1-3-11(12)5-6-16(13)25/h1-10,25H,(H,22,23)(H,24,26)/b21-10+
InChIKey
BSEXEQBHFBYVPT-UFFVCSGVSA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.04477 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05205 189.7
[M+Na]+ 419.03399 200.5
[M-H]- 395.03749 198.6
[M+NH4]+ 414.07859 203.4
[M+K]+ 435.00793 192.5
[M+H-H2O]+ 379.04203 182.5
[M+HCOO]- 441.04297 205.0
[M+CH3COO]- 455.05862 200.4
[M+Na-2H]- 417.01944 190.6
[M]+ 396.04422 195.2
[M]- 396.04532 195.2
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.