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 198.3
[M+Na]+ 508.05422 207.9
[M+NH4]+ 503.09882 204.6
[M+K]+ 524.02816 198.6
[M-H]- 484.05772 204.6
[M+Na-2H]- 506.03967 207.5
[M]+ 485.06445 202.6
[M]- 485.06555 202.6
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.