CID 3038967

42021-40-9

Structural Information

Molecular Formula
C24H26BrN3O
SMILES
C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)Br)C5=CC=CC=C5N3
InChI
InChI=1S/C24H26BrN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
InChIKey
SVTYNPRZFDDCKH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.12592 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13320 205.9
[M+Na]+ 474.11514 213.7
[M-H]- 450.11864 211.0
[M+NH4]+ 469.15974 218.2
[M+K]+ 490.08908 199.4
[M+H-H2O]+ 434.12318 202.3
[M+HCOO]- 496.12412 214.2
[M+CH3COO]- 510.13977 214.0
[M+Na-2H]- 472.10059 207.0
[M]+ 451.12537 220.5
[M]- 451.12647 220.5
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.