CID 6869541

303106-96-9

Structural Information

Molecular Formula
C18H17ClN4O4S
SMILES
COC1=CC(=C(C=C1/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl)OC)OC
InChI
InChI=1S/C18H17ClN4O4S/c1-25-13-8-15(27-3)14(26-2)6-10(13)9-20-23-18(24)12-7-11(21-22-12)16-4-5-17(19)28-16/h4-9H,1-3H3,(H,21,22)(H,23,24)/b20-9+
InChIKey
SDPPFZODECAPNB-AWQFTUOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07320 196.4
[M+Na]+ 443.05514 206.5
[M-H]- 419.05864 205.9
[M+NH4]+ 438.09974 208.8
[M+K]+ 459.02908 201.0
[M+H-H2O]+ 403.06318 188.3
[M+HCOO]- 465.06412 213.8
[M+CH3COO]- 479.07977 224.1
[M+Na-2H]- 441.04059 194.6
[M]+ 420.06537 206.9
[M]- 420.06647 206.9
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.