CID 17754027

Schembl155900

Structural Information

Molecular Formula
C11H10BrN5O2
SMILES
C1CNC(=O)C2=NC(=C[C@H]2[C@H]1C3=NC(=NC3=O)N)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/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
InChIKey
QPCBNXNDVYOBIP-WHFBIAKZSA-N
Compound name
(3aR,4S)-4-(2-amino-5-oxoimidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1236
Patents

323.0018 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00908 162.0
[M+Na]+ 345.99102 174.0
[M-H]- 321.99452 168.2
[M+NH4]+ 341.03562 177.6
[M+K]+ 361.96496 165.6
[M+H-H2O]+ 305.99906 158.1
[M+HCOO]- 368.00000 178.0
[M+CH3COO]- 382.01565 174.3
[M+Na-2H]- 343.97647 163.6
[M]+ 323.00125 174.5
[M]- 323.00235 174.5
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