CID 3002066

N-phenyl-n'-4-[2-(p-chlorophenyl)amino-1,3,4-thiadiazole-5yl]phenyl

Structural Information

Molecular Formula
C21H16ClN5S2
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=NN=C(S3)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H16ClN5S2/c22-15-8-12-18(13-9-15)25-21-27-26-19(29-21)14-6-10-17(11-7-14)24-20(28)23-16-4-2-1-3-5-16/h1-13H,(H,25,27)(H2,23,24,28)
InChIKey
MRJFXBXISBMWSJ-UHFFFAOYSA-N
Compound name
1-[4-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

437.05356 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06084 194.2
[M+Na]+ 460.04278 202.8
[M-H]- 436.04628 204.4
[M+NH4]+ 455.08738 203.7
[M+K]+ 476.01672 192.4
[M+H-H2O]+ 420.05082 185.6
[M+HCOO]- 482.05176 204.9
[M+CH3COO]- 496.06741 203.0
[M+Na-2H]- 458.02823 196.5
[M]+ 437.05301 196.1
[M]- 437.05411 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

literature stripe

Patent stripe

No patent data available for this compound.