CID 366407

Nsc634776

Structural Information

Molecular Formula
C8H9N3O2
SMILES
CN(CC#C)C(=O)N(CC#C)N=O
InChI
InChI=1S/C8H9N3O2/c1-4-6-10(3)8(12)11(9-13)7-5-2/h1-2H,6-7H2,3H3
InChIKey
ZCMYUJYDAHASLH-UHFFFAOYSA-N
Compound name
1-methyl-3-nitroso-1,3-bis(prop-2-ynyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.06947 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 150.7
[M+Na]+ 202.05869 158.4
[M-H]- 178.06219 153.5
[M+NH4]+ 197.10329 163.9
[M+K]+ 218.03263 158.7
[M+H-H2O]+ 162.06673 135.7
[M+HCOO]- 224.06767 163.5
[M+CH3COO]- 238.08332 217.6
[M+Na-2H]- 200.04414 151.5
[M]+ 179.06892 144.1
[M]- 179.07002 144.1
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.