CID 135849856

Brn 5672502

Structural Information

Molecular Formula
C23H17Br2N5O3S
SMILES
C1=CC=C(C=C1)NC(=O)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C23H17Br2N5O3S/c24-14-11-17(20(32)18(25)12-14)21-28-29-23(30(21)16-9-5-2-6-10-16)34-13-19(31)27-22(33)26-15-7-3-1-4-8-15/h1-12,32H,13H2,(H2,26,27,31,33)
InChIKey
RDWQPCXBRIEITH-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.9419 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.94918 188.5
[M+Na]+ 623.93112 196.0
[M-H]- 599.93462 198.5
[M+NH4]+ 618.97572 195.2
[M+K]+ 639.90506 179.7
[M+H-H2O]+ 583.93916 193.9
[M+HCOO]- 645.94010 198.2
[M+CH3COO]- 659.95575 197.7
[M+Na-2H]- 621.91657 191.0
[M]+ 600.94135 223.3
[M]- 600.94245 223.3
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.