CID 5745428

1h-1,2,4-triazepine-5,7(4h,6h)-dione, 3-amino-4-nitro-6,6-di-2-propenyl-

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C=CCC1(C(=O)NN=C(N(C1=O)[N+](=O)[O-])N)CC=C
InChI
InChI=1S/C10H13N5O4/c1-3-5-10(6-4-2)7(16)12-13-9(11)14(8(10)17)15(18)19/h3-4H,1-2,5-6H2,(H2,11,13)(H,12,16)
InChIKey
ZCGXVDFOMRHQOX-UHFFFAOYSA-N
Compound name
3-amino-4-nitro-6,6-bis(prop-2-enyl)-1H-1,2,4-triazepine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09674 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10402 157.4
[M+Na]+ 290.08596 164.8
[M+NH4]+ 285.13056 161.0
[M+K]+ 306.05990 163.7
[M-H]- 266.08946 155.8
[M+Na-2H]- 288.07141 159.5
[M]+ 267.09619 157.4
[M]- 267.09729 157.4
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

No patent data available for this compound.