CID 6869540

302918-70-3

Structural Information

Molecular Formula
C17H13ClN4O3S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C17H13ClN4O3S/c1-25-17(24)11-4-2-10(3-5-11)9-19-22-16(23)13-8-12(20-21-13)14-6-7-15(18)26-14/h2-9H,1H3,(H,20,21)(H,22,23)/b19-9+
InChIKey
MLOGTTODJOWWOO-DJKKODMXSA-N
Compound name
methyl 4-[(E)-[[5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carbonyl]hydrazinylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0397 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04698 189.4
[M+Na]+ 411.02892 198.7
[M-H]- 387.03242 198.6
[M+NH4]+ 406.07352 202.7
[M+K]+ 427.00286 192.7
[M+H-H2O]+ 371.03696 181.3
[M+HCOO]- 433.03790 206.2
[M+CH3COO]- 447.05355 216.1
[M+Na-2H]- 409.01437 188.0
[M]+ 388.03915 196.1
[M]- 388.04025 196.1
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.