CID 366406

1-nitroso-1,3-bis(prop-2-ynyl)urea

Structural Information

Molecular Formula
C7H7N3O2
SMILES
C#CCNC(=O)N(CC#C)N=O
InChI
InChI=1S/C7H7N3O2/c1-3-5-8-7(11)10(9-12)6-4-2/h1-2H,5-6H2,(H,8,11)
InChIKey
TWGIBGMGJQITKT-UHFFFAOYSA-N
Compound name
1-nitroso-1,3-bis(prop-2-ynyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

165.05383 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06111 148.2
[M+Na]+ 188.04305 156.1
[M-H]- 164.04655 150.2
[M+NH4]+ 183.08765 161.4
[M+K]+ 204.01699 155.8
[M+H-H2O]+ 148.05109 133.5
[M+HCOO]- 210.05203 160.8
[M+CH3COO]- 224.06768 213.4
[M+Na-2H]- 186.02850 149.8
[M]+ 165.05328 140.6
[M]- 165.05438 140.6
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