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

literature stripe

Patent stripe

patents stripe