CID 9909039

Schembl6819227

Structural Information

Molecular Formula
C17H19N7OS2
SMILES
CC(C)(C)N1C=CN=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3
InChI
InChI=1S/C17H19N7OS2/c1-17(2,3)24-9-8-18-15(24)21-16(26)20-12-6-4-11(5-7-12)19-14(25)13-10-27-23-22-13/h4-10H,1-3H3,(H,19,25)(H2,18,20,21,26)
InChIKey
QRUIBZVLXUBPBU-UHFFFAOYSA-N
Compound name
N-[4-[(1-tert-butylimidazol-2-yl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

401.10925 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11653 191.3
[M+Na]+ 424.09847 199.8
[M-H]- 400.10197 197.8
[M+NH4]+ 419.14307 201.1
[M+K]+ 440.07241 193.3
[M+H-H2O]+ 384.10651 183.1
[M+HCOO]- 446.10745 204.0
[M+CH3COO]- 460.12310 200.2
[M+Na-2H]- 422.08392 192.1
[M]+ 401.10870 194.3
[M]- 401.10980 194.3
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.