CID 31321

Azetepa

Structural Information

Molecular Formula
C8H14N5OPS
SMILES
CCN(C1=NN=CS1)P(=O)(N2CC2)N3CC3
InChI
InChI=1S/C8H14N5OPS/c1-2-13(8-10-9-7-16-8)15(14,11-3-4-11)12-5-6-12/h7H,2-6H2,1H3
InChIKey
HRXVDDOKERXBEY-UHFFFAOYSA-N
Compound name
N-[bis(aziridin-1-yl)phosphoryl]-N-ethyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

13706
Patents

259.06567 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.072946 174.3
[M+Na]+ 282.054888 181.5
[M-H]- 258.058394 178.8
[M+NH4]+ 277.099493 177.9
[M+K]+ 298.028828 178.3
[M+H-H2O]+ 242.062930 164.1
[M+HCOO]- 304.063871 192.9
[M+CH3COO]- 318.079521 206.9
[M+Na-2H]- 280.040336 171.4
[M]+ 259.06512142 179.4
[M]- 259.06621858 179.4
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