CID 9617866

4-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)ph 2-thiophenecarboxylate

Structural Information

Molecular Formula
C19H14ClN3O2S2
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C19H14ClN3O2S2/c20-14-3-1-4-15(11-14)22-19(26)23-21-12-13-6-8-16(9-7-13)25-18(24)17-5-2-10-27-17/h1-12H,(H2,22,23,26)/b21-12+
InChIKey
DVBCAVPQSOFYFC-CIAFOILYSA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0216 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.02888 195.6
[M+Na]+ 438.01082 202.5
[M-H]- 414.01432 206.4
[M+NH4]+ 433.05542 208.9
[M+K]+ 453.98476 194.6
[M+H-H2O]+ 398.01886 188.1
[M+HCOO]- 460.01980 208.7
[M+CH3COO]- 474.03545 205.2
[M+Na-2H]- 435.99627 195.8
[M]+ 415.02105 200.1
[M]- 415.02215 200.1
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.