CID 3070637

Brn 6012918

Structural Information

Molecular Formula
C17H18N6OS3
SMILES
C1=CC=C2C(=C1)C(=CN2)CNC3=NN=C(S3)SCC(CNC4=NC=CS4)O
InChI
InChI=1S/C17H18N6OS3/c24-12(9-21-15-18-5-6-25-15)10-26-17-23-22-16(27-17)20-8-11-7-19-14-4-2-1-3-13(11)14/h1-7,12,19,24H,8-10H2,(H,18,21)(H,20,22)
InChIKey
ONAXWVKKXWMBAU-UHFFFAOYSA-N
Compound name
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(1,3-thiazol-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.07043 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07771 179.4
[M+Na]+ 441.05965 191.2
[M-H]- 417.06315 184.8
[M+NH4]+ 436.10425 191.3
[M+K]+ 457.03359 183.2
[M+H-H2O]+ 401.06769 175.3
[M+HCOO]- 463.06863 188.5
[M+CH3COO]- 477.08428 189.1
[M+Na-2H]- 439.04510 180.5
[M]+ 418.06988 184.8
[M]- 418.07098 184.8
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.