CID 3801848

387361-80-0

Structural Information

Molecular Formula
C9H11N3S3
SMILES
CSC(=S)NNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C9H11N3S3/c1-15-9(14)12-11-8(13)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,14)(H2,10,11,13)
InChIKey
ARTKXMLZMMMHHY-UHFFFAOYSA-N
Compound name
methyl N-(phenylcarbamothioylamino)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0115 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.018776 151.0
[M+Na]+ 280.000718 156.0
[M-H]- 256.004224 152.5
[M+NH4]+ 275.045323 166.8
[M+K]+ 295.974658 148.0
[M+H-H2O]+ 240.008760 143.6
[M+HCOO]- 302.009701 158.5
[M+CH3COO]- 316.025351 196.6
[M+Na-2H]- 277.986166 152.5
[M]+ 257.01095142 147.5
[M]- 257.01204858 147.5
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.