CID 3004229

Nsc637601

Structural Information

Molecular Formula
C12H13ClN6OS2
SMILES
CC1=C(SC(=N1)NC2=CC=C(C=C2)Cl)C(=O)NNC(=S)NN
InChI
InChI=1S/C12H13ClN6OS2/c1-6-9(10(20)18-19-11(21)17-14)22-12(15-6)16-8-4-2-7(13)3-5-8/h2-5H,14H2,1H3,(H,15,16)(H,18,20)(H2,17,19,21)
InChIKey
VTMPZMWXGYCXIP-UHFFFAOYSA-N
Compound name
1-amino-3-[[2-(4-chloroanilino)-4-methyl-1,3-thiazole-5-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.02808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03536 175.3
[M+Na]+ 379.01730 181.9
[M-H]- 355.02080 180.4
[M+NH4]+ 374.06190 188.5
[M+K]+ 394.99124 174.4
[M+H-H2O]+ 339.02534 168.1
[M+HCOO]- 401.02628 186.8
[M+CH3COO]- 415.04193 218.2
[M+Na-2H]- 377.00275 175.9
[M]+ 356.02753 175.2
[M]- 356.02863 175.2
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.