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]+ 268.104016 156.2
[M+Na]+ 290.085958 162.5
[M-H]- 266.089464 156.1
[M+NH4]+ 285.130563 167.9
[M+K]+ 306.059898 160.0
[M+H-H2O]+ 250.094000 151.6
[M+HCOO]- 312.094941 174.1
[M+CH3COO]- 326.110591 191.9
[M+Na-2H]- 288.071406 161.1
[M]+ 267.09619142 149.1
[M]- 267.09728858 149.1
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.