CID 135413546

Hymenialdisine

Structural Information

Molecular Formula
C11H10BrN5O2
SMILES
C\1CNC(=O)C2=C(/C1=C\3/C(=O)NC(=N3)N)C=C(N2)Br
InChI
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-
InChIKey
ATBAETXFFCOZOY-DAXSKMNVSA-N
Compound name
(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

1327
Patents

323.0018 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00908 165.4
[M+Na]+ 345.99102 175.9
[M-H]- 321.99452 169.0
[M+NH4]+ 341.03562 179.5
[M+K]+ 361.96496 165.7
[M+H-H2O]+ 305.99906 161.6
[M+HCOO]- 368.00000 177.5
[M+CH3COO]- 382.01565 175.8
[M+Na-2H]- 343.97647 165.2
[M]+ 323.00125 172.8
[M]- 323.00235 172.8
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.