CID 3042873

Brn 2743604

Structural Information

Molecular Formula
C19H33NOS
SMILES
CCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O
InChI
InChI=1S/C19H33NOS/c1-5-6-7-8-9-14-20-16(4)19(21)17-10-12-18(13-11-17)22-15(2)3/h10-13,15-16,19-21H,5-9,14H2,1-4H3
InChIKey
AMMMRCOMMBKDSH-UHFFFAOYSA-N
Compound name
2-(heptylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

323.22827 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.23555 182.8
[M+Na]+ 346.21749 184.5
[M-H]- 322.22099 183.4
[M+NH4]+ 341.26209 196.5
[M+K]+ 362.19143 180.2
[M+H-H2O]+ 306.22553 175.2
[M+HCOO]- 368.22647 195.2
[M+CH3COO]- 382.24212 213.0
[M+Na-2H]- 344.20294 178.5
[M]+ 323.22772 185.7
[M]- 323.22882 185.7
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