CID 3004340

Nsc646790

Structural Information

Molecular Formula
C12H10N8O2S2
SMILES
C1=CC(=CC=C1C2=NN=C(O2)NC(=S)N)C3=NN=C(O3)NC(=S)N
InChI
InChI=1S/C12H10N8O2S2/c13-9(23)15-11-19-17-7(21-11)5-1-2-6(4-3-5)8-18-20-12(22-8)16-10(14)24/h1-4H,(H3,13,15,19,23)(H3,14,16,20,24)
InChIKey
MCXWPAFPJJNOND-UHFFFAOYSA-N
Compound name
[5-[4-[5-(carbamothioylamino)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0368 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04408 178.0
[M+Na]+ 385.02602 188.5
[M-H]- 361.02952 185.7
[M+NH4]+ 380.07062 186.0
[M+K]+ 400.99996 183.5
[M+H-H2O]+ 345.03406 170.3
[M+HCOO]- 407.03500 192.3
[M+CH3COO]- 421.05065 188.1
[M+Na-2H]- 383.01147 178.7
[M]+ 362.03625 180.1
[M]- 362.03735 180.1
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.