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

1178
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.