CID 16077435

1h-pyrrole-3-carboxylic acid, 4-(1-methylethyl)-5-[(3,5-dichlorophenyl)thio]-1-(4-pyridinylmethyl)-, 2-methylhydrazide

Structural Information

Molecular Formula
C21H22Cl2N4OS
SMILES
CC(C)C1=C(N(C=C1C(=O)NNC)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H22Cl2N4OS/c1-13(2)19-18(20(28)26-24-3)12-27(11-14-4-6-25-7-5-14)21(19)29-17-9-15(22)8-16(23)10-17/h4-10,12-13,24H,11H2,1-3H3,(H,26,28)
InChIKey
QJQIWAZADCTBOE-UHFFFAOYSA-N
Compound name
5-(3,5-dichlorophenyl)sulfanyl-N'-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.08914 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09642 204.5
[M+Na]+ 471.07836 212.8
[M-H]- 447.08186 211.7
[M+NH4]+ 466.12296 214.5
[M+K]+ 487.05230 204.5
[M+H-H2O]+ 431.08640 196.0
[M+HCOO]- 493.08734 211.7
[M+CH3COO]- 507.10299 232.6
[M+Na-2H]- 469.06381 200.7
[M]+ 448.08859 211.1
[M]- 448.08969 211.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.