CID 9589535

1h-pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C13H13ClN4S
SMILES
CN1C=CC=C1/C=N/NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN4S/c1-18-8-2-3-12(18)9-15-17-13(19)16-11-6-4-10(14)5-7-11/h2-9H,1H3,(H2,16,17,19)/b15-9+
InChIKey
WWMPYEZCWUDYBR-OQLLNIDSSA-N
Compound name
1-(4-chlorophenyl)-3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.05493 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06221 166.8
[M+Na]+ 315.04415 175.2
[M-H]- 291.04765 174.1
[M+NH4]+ 310.08875 184.2
[M+K]+ 331.01809 168.8
[M+H-H2O]+ 275.05219 159.2
[M+HCOO]- 337.05313 185.1
[M+CH3COO]- 351.06878 205.7
[M+Na-2H]- 313.02960 168.7
[M]+ 292.05438 169.4
[M]- 292.05548 169.4
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.