CID 3005194

Nsc681624

Structural Information

Molecular Formula
C12H20N6OS3
SMILES
CCCCNC(=S)NC1=NC(=CS1)C(=O)NNC(=S)NCC
InChI
InChI=1S/C12H20N6OS3/c1-3-5-6-14-10(20)16-12-15-8(7-22-12)9(19)17-18-11(21)13-4-2/h7H,3-6H2,1-2H3,(H,17,19)(H2,13,18,21)(H2,14,15,16,20)
InChIKey
RVUJJMVSLPWQCS-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-[(ethylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08606 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09334 176.2
[M+Na]+ 383.07528 178.7
[M-H]- 359.07878 176.0
[M+NH4]+ 378.11988 187.8
[M+K]+ 399.04922 171.1
[M+H-H2O]+ 343.08332 167.3
[M+HCOO]- 405.08426 183.4
[M+CH3COO]- 419.09991 220.2
[M+Na-2H]- 381.06073 175.8
[M]+ 360.08551 173.9
[M]- 360.08661 173.9
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.