CID 3035401

N-methyl-1-(methylthio)-2-nitroethenamine

Structural Information

Molecular Formula
C4H8N2O2S
SMILES
CN/C(=C\[N+](=O)[O-])/SC
InChI
InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+
InChIKey
YQFHPXZGXNYYLD-ONEGZZNKSA-N
Compound name
(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

517
Patents

148.03065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.037926 127.0
[M+Na]+ 171.019868 133.1
[M-H]- 147.023374 127.5
[M+NH4]+ 166.064473 147.5
[M+K]+ 186.993808 127.9
[M+H-H2O]+ 131.027910 126.3
[M+HCOO]- 193.028851 147.1
[M+CH3COO]- 207.044501 169.8
[M+Na-2H]- 169.005316 131.5
[M]+ 148.03010142 125.6
[M]- 148.03119858 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe