CID 3088026

116854-94-5

Structural Information

Molecular Formula
C21H25N5O2S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)NNC2=NC3=CC=CC=C3S2)NC(=S)NC4CCCCC4
InChI
InChI=1S/C21H25N5O2S3/c1-14-13-16(11-12-17(14)23-20(29)22-15-7-3-2-4-8-15)31(27,28)26-25-21-24-18-9-5-6-10-19(18)30-21/h5-6,9-13,15,26H,2-4,7-8H2,1H3,(H,24,25)(H2,22,23,29)
InChIKey
QRZLRCVLTIJGOQ-UHFFFAOYSA-N
Compound name
1-[4-[(1,3-benzothiazol-2-ylamino)sulfamoyl]-2-methylphenyl]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.11703 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.12431 194.0
[M+Na]+ 498.10625 201.4
[M+NH4]+ 493.15085 200.7
[M+K]+ 514.08019 192.5
[M-H]- 474.10975 200.0
[M+Na-2H]- 496.09170 201.6
[M]+ 475.11648 197.7
[M]- 475.11758 197.7
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.