CID 23123

6637-40-7

Structural Information

Molecular Formula
C23H37NOS
SMILES
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C23H37NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-23-18-16-22(17-19-23)24-21-26/h16-19H,2-15,20H2,1H3
InChIKey
QZYKAALLMYWYRA-UHFFFAOYSA-N
Compound name
1-hexadecoxy-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.25958 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.26686 196.3
[M+Na]+ 398.24880 198.8
[M-H]- 374.25230 198.8
[M+NH4]+ 393.29340 209.4
[M+K]+ 414.22274 192.4
[M+H-H2O]+ 358.25684 187.1
[M+HCOO]- 420.25778 213.9
[M+CH3COO]- 434.27343 225.3
[M+Na-2H]- 396.23425 194.2
[M]+ 375.25903 204.7
[M]- 375.26013 204.7
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

No patent data available for this compound.