CID 135849844

97399-39-8

Structural Information

Molecular Formula
C24H18Br2ClN5O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC(=O)NC3=CC=C(C=C3)Cl)C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C24H18Br2ClN5O3S/c1-13-2-8-17(9-3-13)32-22(18-10-14(25)11-19(26)21(18)34)30-31-24(32)36-12-20(33)29-23(35)28-16-6-4-15(27)5-7-16/h2-11,34H,12H2,1H3,(H2,28,29,33,35)
InChIKey
RNBFEFHXZWQKRD-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)carbamoyl]-2-[[5-(3,5-dibromo-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.9186 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.92588 196.8
[M+Na]+ 671.90782 206.0
[M-H]- 647.91132 207.2
[M+NH4]+ 666.95242 203.3
[M+K]+ 687.88176 188.6
[M+H-H2O]+ 631.91586 202.4
[M+HCOO]- 693.91680 202.5
[M+CH3COO]- 707.93245 205.9
[M+Na-2H]- 669.89327 197.7
[M]+ 648.91805 234.2
[M]- 648.91915 234.2
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.