CID 394788

Nsc698573

Structural Information

Molecular Formula
C14H10N4S
SMILES
C1=CNC(=C1)C2=CC=C(C3=NSN=C23)C4=CC=CN4
InChI
InChI=1S/C14H10N4S/c1-3-11(15-7-1)9-5-6-10(12-4-2-8-16-12)14-13(9)17-19-18-14/h1-8,15-16H
InChIKey
OZZFDRYXQMGCQY-UHFFFAOYSA-N
Compound name
4,7-bis(1H-pyrrol-2-yl)-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.06262 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06990 155.3
[M+Na]+ 289.05184 169.2
[M-H]- 265.05534 161.7
[M+NH4]+ 284.09644 172.9
[M+K]+ 305.02578 162.7
[M+H-H2O]+ 249.05988 148.6
[M+HCOO]- 311.06082 173.9
[M+CH3COO]- 325.07647 168.6
[M+Na-2H]- 287.03729 156.3
[M]+ 266.06207 158.8
[M]- 266.06317 158.8
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.