CID 3008119

4-[[2-methyl-1-(1-naphthyl)-5-phenyl-pyrrol-3-yl]methyl]thiomorpholine

Structural Information

Molecular Formula
C26H26N2S
SMILES
CC1=C(C=C(N1C2=CC=CC3=CC=CC=C32)C4=CC=CC=C4)CN5CCSCC5
InChI
InChI=1S/C26H26N2S/c1-20-23(19-27-14-16-29-17-15-27)18-26(22-9-3-2-4-10-22)28(20)25-13-7-11-21-8-5-6-12-24(21)25/h2-13,18H,14-17,19H2,1H3
InChIKey
SSFUCYJFXXMJKX-UHFFFAOYSA-N
Compound name
4-[(2-methyl-1-naphthalen-1-yl-5-phenylpyrrol-3-yl)methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

398.18167 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18895 197.1
[M+Na]+ 421.17089 205.0
[M-H]- 397.17439 207.6
[M+NH4]+ 416.21549 208.5
[M+K]+ 437.14483 196.1
[M+H-H2O]+ 381.17893 186.3
[M+HCOO]- 443.17987 210.4
[M+CH3COO]- 457.19552 206.1
[M+Na-2H]- 419.15634 195.9
[M]+ 398.18112 196.6
[M]- 398.18222 196.6
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.