CID 135849853

Brn 5679081

Structural Information

Molecular Formula
C24H19Br2N5O4S
SMILES
COC1=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/C24H19Br2N5O4S/c1-35-17-9-7-15(8-10-17)27-23(34)28-20(32)13-36-24-30-29-22(31(24)16-5-3-2-4-6-16)18-11-14(25)12-19(26)21(18)33/h2-12,33H,13H2,1H3,(H2,27,28,32,34)
InChIKey
RDXGMQDYURSZMH-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.95245 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.95973 193.6
[M+Na]+ 653.94167 200.8
[M-H]- 629.94517 203.7
[M+NH4]+ 648.98627 199.3
[M+K]+ 669.91561 185.1
[M+H-H2O]+ 613.94971 198.6
[M+HCOO]- 675.95065 203.0
[M+CH3COO]- 689.96630 202.5
[M+Na-2H]- 651.92712 195.4
[M]+ 630.95190 229.8
[M]- 630.95300 229.8
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.