CID 483566

Amd3530

Structural Information

Molecular Formula
C20H37N5S
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCCS
InChI
InChI=1S/C20H37N5S/c26-16-13-24-17-19-3-5-20(6-4-19)18-25-14-2-9-22-11-10-21-7-1-8-23-12-15-25/h3-6,21-24,26H,1-2,7-18H2
InChIKey
FHSITOHETUQGBF-UHFFFAOYSA-N
Compound name
2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.27698 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.28426 186.9
[M+Na]+ 402.26620 185.9
[M-H]- 378.26970 180.1
[M+NH4]+ 397.31080 188.1
[M+K]+ 418.24014 178.8
[M+H-H2O]+ 362.27424 179.8
[M+HCOO]- 424.27518 188.2
[M+CH3COO]- 438.29083 189.0
[M+Na-2H]- 400.25165 184.1
[M]+ 379.27643 172.0
[M]- 379.27753 172.0
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