CID 162654043

Chembl4755297

Structural Information

Molecular Formula
C14H11N5O3S3
SMILES
COC1=CC=C(C=C1)NC(=S)NC2=NN=C(S2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O3S3/c1-22-9-4-2-8(3-5-9)15-13(23)16-14-18-17-12(25-14)10-6-7-11(24-10)19(20)21/h2-7H,1H3,(H2,15,16,18,23)
InChIKey
BACDEPWVEPWLJD-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.0024 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00968 181.1
[M+Na]+ 415.99162 188.9
[M-H]- 391.99512 188.8
[M+NH4]+ 411.03622 192.4
[M+K]+ 431.96556 177.3
[M+H-H2O]+ 375.99966 178.0
[M+HCOO]- 438.00060 192.9
[M+CH3COO]- 452.01625 210.9
[M+Na-2H]- 413.97707 184.3
[M]+ 393.00185 181.2
[M]- 393.00295 181.2
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

No patent data available for this compound.