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

literature stripe

Patent stripe

patents stripe