CID 3087730

Brn 4425200

Structural Information

Molecular Formula
C9H10N4S
SMILES
C1C/C(=C(/C#N)\C(=S)N)/N(C1)CC#N
InChI
InChI=1S/C9H10N4S/c10-3-5-13-4-1-2-8(13)7(6-11)9(12)14/h1-2,4-5H2,(H2,12,14)/b8-7+
InChIKey
HJZWTSUWSKLDQF-BQYQJAHWSA-N
Compound name
(2E)-2-cyano-2-[1-(cyanomethyl)pyrrolidin-2-ylidene]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06262 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06990 164.2
[M+Na]+ 229.05184 172.4
[M-H]- 205.05534 166.8
[M+NH4]+ 224.09644 176.7
[M+K]+ 245.02578 169.7
[M+H-H2O]+ 189.05988 148.2
[M+HCOO]- 251.06082 170.4
[M+CH3COO]- 265.07647 216.9
[M+Na-2H]- 227.03729 160.7
[M]+ 206.06207 153.7
[M]- 206.06317 153.7
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.