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 178.5
[M+Na]+ 423.10322 188.4
[M-H]- 399.10672 183.2
[M+NH4]+ 418.14782 190.0
[M+K]+ 439.07716 180.9
[M+H-H2O]+ 383.11126 172.8
[M+HCOO]- 445.11220 191.0
[M+CH3COO]- 459.12785 188.0
[M+Na-2H]- 421.08867 179.1
[M]+ 400.11345 182.7
[M]- 400.11455 182.7
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.