CID 9635608

9-anthracenecarbaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H16ClN3S
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2/C=N/NC(=S)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H16ClN3S/c23-17-8-5-9-18(13-17)25-22(27)26-24-14-21-19-10-3-1-6-15(19)12-16-7-2-4-11-20(16)21/h1-14H,(H2,25,26,27)/b24-14+
InChIKey
MGLGWXRHJMTNMP-ZVHZXABRSA-N
Compound name
1-[(E)-anthracen-9-ylmethylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.07535 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08263 186.7
[M+Na]+ 412.06457 195.7
[M-H]- 388.06807 196.0
[M+NH4]+ 407.10917 201.4
[M+K]+ 428.03851 186.7
[M+H-H2O]+ 372.07261 178.5
[M+HCOO]- 434.07355 203.5
[M+CH3COO]- 448.08920 197.2
[M+Na-2H]- 410.05002 194.2
[M]+ 389.07480 191.1
[M]- 389.07590 191.1
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.