CID 9882972

Bms-564929

Structural Information

Molecular Formula
C14H12ClN3O3
SMILES
CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
InChI
InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey
KEJORAMIZFOODM-PWSUYJOCSA-N
Compound name
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

293
Patents

305.05673 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.06401 168.7
[M+Na]+ 328.04595 182.1
[M-H]- 304.04945 172.0
[M+NH4]+ 323.09055 184.5
[M+K]+ 344.01989 174.1
[M+H-H2O]+ 288.05399 156.0
[M+HCOO]- 350.05493 179.3
[M+CH3COO]- 364.07058 211.6
[M+Na-2H]- 326.03140 166.0
[M]+ 305.05618 165.1
[M]- 305.05728 165.1
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