CID 15956391

Chembl379455

Structural Information

Molecular Formula
C17H14ClN3O3
SMILES
CC1=CN=C(C(=C1[N+](=O)[O-])C)[C@H]2C[C@@]23C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C17H14ClN3O3/c1-8-7-19-14(9(2)15(8)21(23)24)12-6-17(12)11-5-10(18)3-4-13(11)20-16(17)22/h3-5,7,12H,6H2,1-2H3,(H,20,22)/t12-,17-/m1/s1
InChIKey
DDFMYQBIQBWTSN-SJKOYZFVSA-N
Compound name
(2'S,3S)-5-chloro-2'-(3,5-dimethyl-4-nitropyridin-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.07236 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07964 175.6
[M+Na]+ 366.06158 187.2
[M-H]- 342.06508 182.3
[M+NH4]+ 361.10618 186.4
[M+K]+ 382.03552 175.6
[M+H-H2O]+ 326.06962 173.6
[M+HCOO]- 388.07056 190.3
[M+CH3COO]- 402.08621 205.7
[M+Na-2H]- 364.04703 179.9
[M]+ 343.07181 178.5
[M]- 343.07291 178.5
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.