CID 3088017

Benzenesulfonic acid, 4-(((phenylamino)thioxomethyl)amino)-, 2-(2-benzothiazolyl)hydrazide

Structural Information

Molecular Formula
C20H17N5O2S3
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H17N5O2S3/c26-30(27,25-24-20-23-17-8-4-5-9-18(17)29-20)16-12-10-15(11-13-16)22-19(28)21-14-6-2-1-3-7-14/h1-13,25H,(H,23,24)(H2,21,22,28)
InChIKey
MGQRUGSJPCLDCV-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.05444 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06172 189.7
[M+Na]+ 478.04366 199.7
[M+NH4]+ 473.08826 196.8
[M+K]+ 494.01760 190.0
[M-H]- 454.04716 196.4
[M+Na-2H]- 476.02911 199.7
[M]+ 455.05389 194.2
[M]- 455.05499 194.2
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.