CID 135450441

Nsc674196

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CC12C=CC(=CC1=C(C(=N)N2CC3=CC=CC=C3)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C21H24N2O3/c1-20(2,3)26-19(25)17-16-12-15(24)10-11-21(16,4)23(18(17)22)13-14-8-6-5-7-9-14/h5-12,22,24H,13H2,1-4H3
InChIKey
PYLOACCUJGLZJG-UHFFFAOYSA-N
Compound name
tert-butyl 1-benzyl-5-hydroxy-2-imino-7a-methylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

352.17868 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 185.5
[M+Na]+ 375.16790 193.1
[M-H]- 351.17140 191.0
[M+NH4]+ 370.21250 201.4
[M+K]+ 391.14184 188.5
[M+H-H2O]+ 335.17594 178.6
[M+HCOO]- 397.17688 203.2
[M+CH3COO]- 411.19253 214.8
[M+Na-2H]- 373.15335 188.1
[M]+ 352.17813 186.8
[M]- 352.17923 186.8
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

patents stripe