CID 126515

71418-45-6

Structural Information

Molecular Formula
C13H19BrN3O2
SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C[N+](C)(C)C
InChI
InChI=1S/C13H19BrN3O2/c1-8-10(6-14)15-11(7-17(3,4)5)9(2)13(19)16(15)12(8)18/h6-7H2,1-5H3/q+1
InChIKey
FGIBLIQLKYAGPD-UHFFFAOYSA-N
Compound name
[7-(bromomethyl)-2,6-dimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-1-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

160
Patents

328.06607 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07335 167.4
[M+Na]+ 351.05529 183.4
[M-H]- 327.05879 175.6
[M+NH4]+ 346.09989 188.9
[M+K]+ 367.02923 167.2
[M+H-H2O]+ 311.06333 169.8
[M+HCOO]- 373.06427 189.4
[M+CH3COO]- 387.07992 205.2
[M+Na-2H]- 349.04074 174.0
[M]+ 328.06552 192.0
[M]- 328.06662 192.0
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