CID 4092022

5-chloro-2-hexadecylthioaniline hydrochloride

Structural Information

Molecular Formula
C22H38ClNS
SMILES
CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)Cl)N
InChI
InChI=1S/C22H38ClNS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-22-17-16-20(23)19-21(22)24/h16-17,19H,2-15,18,24H2,1H3
InChIKey
HOLWQJCUBBPKAN-UHFFFAOYSA-N
Compound name
5-chloro-2-hexadecylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.24136 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.24864 196.4
[M+Na]+ 406.23058 200.0
[M-H]- 382.23408 197.5
[M+NH4]+ 401.27518 209.7
[M+K]+ 422.20452 191.5
[M+H-H2O]+ 366.23862 189.1
[M+HCOO]- 428.23956 207.1
[M+CH3COO]- 442.25521 224.0
[M+Na-2H]- 404.21603 192.3
[M]+ 383.24081 204.0
[M]- 383.24191 204.0
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

patents stripe