CID 483565

Amd3516

Structural Information

Molecular Formula
C23H37N5S
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCC3=CC=CS3
InChI
InChI=1S/C23H37N5S/c1-4-23(29-17-1)19-27-18-21-5-7-22(8-6-21)20-28-15-3-11-25-13-12-24-9-2-10-26-14-16-28/h1,4-8,17,24-27H,2-3,9-16,18-20H2
InChIKey
ARTDTWIPHDXKES-UHFFFAOYSA-N
Compound name
1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

415.27698 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.28426 189.4
[M+Na]+ 438.26620 188.5
[M-H]- 414.26970 186.3
[M+NH4]+ 433.31080 190.7
[M+K]+ 454.24014 181.2
[M+H-H2O]+ 398.27424 182.0
[M+HCOO]- 460.27518 192.3
[M+CH3COO]- 474.29083 191.9
[M+Na-2H]- 436.25165 185.2
[M]+ 415.27643 174.3
[M]- 415.27753 174.3
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