CID 135451156

Debromohymenialdisine

Structural Information

Molecular Formula
C11H11N5O2
SMILES
C\1CNC(=O)C2=C(/C1=C\3/C(=O)NC(=N3)N)C=CN2
InChI
InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChIKey
JYRJOQGKGMHTOO-VURMDHGXSA-N
Compound name
(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

801
Patents

245.09128 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09856 158.3
[M+Na]+ 268.08050 165.5
[M-H]- 244.08400 159.0
[M+NH4]+ 263.12510 171.4
[M+K]+ 284.05444 162.8
[M+H-H2O]+ 228.08854 148.2
[M+HCOO]- 290.08948 172.0
[M+CH3COO]- 304.10513 167.2
[M+Na-2H]- 266.06595 157.2
[M]+ 245.09073 147.4
[M]- 245.09183 147.4
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