CID 135427136

Tn-16

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CC(=NC1=CC=CC=C1)C2=C(C(NC2=O)CC3=CC=CC=C3)O
InChI
InChI=1S/C19H18N2O2/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,22H,12H2,1H3,(H,21,23)
InChIKey
IHXKJZIDPGITHW-UHFFFAOYSA-N
Compound name
2-benzyl-3-hydroxy-4-(C-methyl-N-phenylcarbonimidoyl)-1,2-dihydropyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

15
Patents

306.13684 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 172.2
[M+Na]+ 329.12606 178.4
[M-H]- 305.12956 179.5
[M+NH4]+ 324.17066 186.1
[M+K]+ 345.10000 172.5
[M+H-H2O]+ 289.13410 163.3
[M+HCOO]- 351.13504 193.6
[M+CH3COO]- 365.15069 204.4
[M+Na-2H]- 327.11151 173.1
[M]+ 306.13629 169.6
[M]- 306.13739 169.6
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