CID 201335

M-toluidine, 4-(octyloxy)-alpha-(phenylthio)-, methanesulfonate

Structural Information

Molecular Formula
C21H29NOS
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)CSC2=CC=CC=C2
InChI
InChI=1S/C21H29NOS/c1-2-3-4-5-6-10-15-23-21-14-13-19(22)16-18(21)17-24-20-11-8-7-9-12-20/h7-9,11-14,16H,2-6,10,15,17,22H2,1H3
InChIKey
IXGMMUVCTLSXOG-UHFFFAOYSA-N
Compound name
4-octoxy-3-(phenylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.197 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.20428 183.9
[M+Na]+ 366.18622 188.6
[M-H]- 342.18972 188.9
[M+NH4]+ 361.23082 197.4
[M+K]+ 382.16016 182.1
[M+H-H2O]+ 326.19426 175.1
[M+HCOO]- 388.19520 201.4
[M+CH3COO]- 402.21085 215.0
[M+Na-2H]- 364.17167 183.5
[M]+ 343.19645 188.0
[M]- 343.19755 188.0
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.