CID 5270989

Schembl7788713

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CN(CC=C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C21H21N3O3S/c1-4-11-23(2)13-15-5-7-16(8-6-15)18-14-28-21(22-18)17-9-10-20(27-3)19(12-17)24(25)26/h4-10,12,14H,1,11,13H2,2-3H3
InChIKey
CSNWSILKBPGSFU-UHFFFAOYSA-N
Compound name
N-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]-N-methylprop-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

395.13037 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 195.3
[M+Na]+ 418.11959 200.9
[M-H]- 394.12309 205.4
[M+NH4]+ 413.16419 206.6
[M+K]+ 434.09353 191.6
[M+H-H2O]+ 378.12763 189.8
[M+HCOO]- 440.12857 215.7
[M+CH3COO]- 454.14422 220.2
[M+Na-2H]- 416.10504 195.9
[M]+ 395.12982 198.4
[M]- 395.13092 198.4
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