CID 1296487

Cbkinase1_003239

Structural Information

Molecular Formula
C19H19BrN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C
InChI
InChI=1S/C19H19BrN4OS/c1-12-4-7-15(8-5-12)24-14(3)22-23-19(24)26-11-18(25)21-17-9-6-13(2)10-16(17)20/h4-10H,11H2,1-3H3,(H,21,25)
InChIKey
UAYWPZBCUXBLKR-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

430.0463 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05358 183.8
[M+Na]+ 453.03552 196.5
[M-H]- 429.03902 193.4
[M+NH4]+ 448.08012 196.7
[M+K]+ 469.00946 182.3
[M+H-H2O]+ 413.04356 181.3
[M+HCOO]- 475.04450 198.5
[M+CH3COO]- 489.06015 196.1
[M+Na-2H]- 451.02097 184.5
[M]+ 430.04575 206.6
[M]- 430.04685 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe