CID 3088020

116854-88-7

Structural Information

Molecular Formula
C21H19N5O3S3
SMILES
COC1=CC=CC=C1NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C21H19N5O3S3/c1-29-18-8-4-2-6-16(18)23-20(30)22-14-10-12-15(13-11-14)32(27,28)26-25-21-24-17-7-3-5-9-19(17)31-21/h2-13,26H,1H3,(H,24,25)(H2,22,23,30)
InChIKey
WUJFHIOKCPVLTJ-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.07228 203.5
[M+Na]+ 508.05422 210.5
[M-H]- 484.05772 210.9
[M+NH4]+ 503.09882 211.5
[M+K]+ 524.02816 201.2
[M+H-H2O]+ 468.06226 195.8
[M+HCOO]- 530.06320 213.8
[M+CH3COO]- 544.07885 210.6
[M+Na-2H]- 506.03967 211.7
[M]+ 485.06445 206.0
[M]- 485.06555 206.0
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.