CID 135439981

Nsc622646

Structural Information

Molecular Formula
C8H15N4S3
SMILES
CN=C1[N+](=C(SS1)/N=C(/N(C)C)\SC)C
InChI
InChI=1S/C8H15N4S3/c1-9-6-12(4)8(15-14-6)10-7(13-5)11(2)3/h1-5H3/q+1
InChIKey
KLJUDCJWBFBKOU-UHFFFAOYSA-N
Compound name
methyl N,N-dimethyl-N'-(4-methyl-5-methylimino-1,2,4-dithiazol-4-ium-3-yl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0459 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05318 149.6
[M+Na]+ 286.03512 157.9
[M-H]- 262.03862 155.6
[M+NH4]+ 281.07972 168.3
[M+K]+ 302.00906 148.5
[M+H-H2O]+ 246.04316 144.5
[M+HCOO]- 308.04410 161.0
[M+CH3COO]- 322.05975 199.7
[M+Na-2H]- 284.02057 151.4
[M]+ 263.04535 151.4
[M]- 263.04645 151.4
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.