CID 9569874

Nsc622651

Structural Information

Molecular Formula
C7H12N4S3
SMILES
CN=C1N(/C(=N/C(=S)N(C)C)/SS1)C
InChI
InChI=1S/C7H12N4S3/c1-8-6-11(4)7(14-13-6)9-5(12)10(2)3/h1-4H3/b8-6?,9-7-
InChIKey
WSURTLLMPHEBQH-FRYQIGRPSA-N
Compound name
(3Z)-1,1-dimethyl-3-(4-methyl-5-methylimino-1,2,4-dithiazolidin-3-ylidene)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02970 152.2
[M+Na]+ 271.01164 161.7
[M-H]- 247.01514 158.2
[M+NH4]+ 266.05624 171.8
[M+K]+ 286.98558 156.9
[M+H-H2O]+ 231.01968 144.7
[M+HCOO]- 293.02062 164.2
[M+CH3COO]- 307.03627 202.8
[M+Na-2H]- 268.99709 151.5
[M]+ 248.02187 155.1
[M]- 248.02297 155.1
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.