CID 5877279

892159-21-6

Structural Information

Molecular Formula
C18H19BrN6O2
SMILES
CC(=C)CN1C2=C(N=C1N/N=C\C3=CC=C(C=C3)Br)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C18H19BrN6O2/c1-11(2)10-25-14-15(23(3)18(27)24(4)16(14)26)21-17(25)22-20-9-12-5-7-13(19)8-6-12/h5-9H,1,10H2,2-4H3,(H,21,22)/b20-9-
InChIKey
YONHMUOLPVHXNV-UKWGHVSLSA-N
Compound name
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0753 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.08258 188.9
[M+Na]+ 453.06452 203.3
[M-H]- 429.06802 196.9
[M+NH4]+ 448.10912 201.1
[M+K]+ 469.03846 189.3
[M+H-H2O]+ 413.07256 184.7
[M+HCOO]- 475.07350 209.4
[M+CH3COO]- 489.08915 231.3
[M+Na-2H]- 451.04997 192.6
[M]+ 430.07475 212.7
[M]- 430.07585 212.7
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.