CID 45001

Usaf a-12822

Structural Information

Molecular Formula
C19H14N6O6
SMILES
C1=CC(=CC=C1N=C(N)N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H14N6O6/c20-19(21-13-1-3-16(4-2-13)23(26)27)22(14-5-9-17(10-6-14)24(28)29)15-7-11-18(12-8-15)25(30)31/h1-12H,(H2,20,21)
InChIKey
INZPARAGSKYHAY-UHFFFAOYSA-N
Compound name
1,1,2-tris(4-nitrophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

422.09747 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10475 192.3
[M+Na]+ 445.08669 190.8
[M-H]- 421.09019 201.6
[M+NH4]+ 440.13129 196.8
[M+K]+ 461.06063 177.3
[M+H-H2O]+ 405.09473 192.7
[M+HCOO]- 467.09567 218.1
[M+CH3COO]- 481.11132 219.1
[M+Na-2H]- 443.07214 200.6
[M]+ 422.09692 184.9
[M]- 422.09802 184.9
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

patents stripe