CID 3070636

Brn 6011328

Structural Information

Molecular Formula
C18H20N6OS2
SMILES
C1=CC=C2C(=C1)C(=CN2)CNC3=NN=C(S3)SCC(CNC4=CC=CN4)O
InChI
InChI=1S/C18H20N6OS2/c25-13(10-21-16-6-3-7-19-16)11-26-18-24-23-17(27-18)22-9-12-8-20-15-5-2-1-4-14(12)15/h1-8,13,19-21,25H,9-11H2,(H,22,23)
InChIKey
JQUFSKXTICDJEF-UHFFFAOYSA-N
Compound name
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(1H-pyrrol-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.114 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12128 181.7
[M+Na]+ 423.10322 191.5
[M+NH4]+ 418.14782 187.9
[M+K]+ 439.07716 187.6
[M-H]- 399.10672 185.2
[M+Na-2H]- 421.08867 188.1
[M]+ 400.11345 184.6
[M]- 400.11455 184.6
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.