CID 16227908

13996-06-0

Structural Information

Molecular Formula
C7H7N3S
SMILES
CC1=C(C(=S)N=C(N1)C)C#N
InChI
InChI=1S/C7H7N3S/c1-4-6(3-8)7(11)10-5(2)9-4/h1-2H3,(H,9,10,11)
InChIKey
YAXNUNPVFSHBEQ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

165.03607 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04335 133.8
[M+Na]+ 188.02529 146.1
[M-H]- 164.02879 134.6
[M+NH4]+ 183.06989 150.5
[M+K]+ 203.99923 142.6
[M+H-H2O]+ 148.03333 121.2
[M+HCOO]- 210.03427 146.5
[M+CH3COO]- 224.04992 188.5
[M+Na-2H]- 186.01074 136.7
[M]+ 165.03552 129.4
[M]- 165.03662 129.4
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

patents stripe