CID 3000644

Nsc657665

Structural Information

Molecular Formula
C11H15N7O2S2
SMILES
CC1=C(C=C(C(=N1)C)C(=O)NNC(=S)N)C(=O)NNC(=S)N
InChI
InChI=1S/C11H15N7O2S2/c1-4-6(8(19)15-17-10(12)21)3-7(5(2)14-4)9(20)16-18-11(13)22/h3H,1-2H3,(H,15,19)(H,16,20)(H3,12,17,21)(H3,13,18,22)
InChIKey
JFHAAORTPAYFOK-UHFFFAOYSA-N
Compound name
[[5-[(carbamothioylamino)carbamoyl]-2,6-dimethylpyridine-3-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.07288 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08016 173.8
[M+Na]+ 364.06210 177.1
[M-H]- 340.06560 174.2
[M+NH4]+ 359.10670 183.7
[M+K]+ 380.03604 171.4
[M+H-H2O]+ 324.07014 164.7
[M+HCOO]- 386.07108 185.8
[M+CH3COO]- 400.08673 222.7
[M+Na-2H]- 362.04755 172.3
[M]+ 341.07233 169.0
[M]- 341.07343 169.0
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.