CID 46863881

Methyl 3-guanidino-4-methylbenzoate nitrate

Structural Information

Molecular Formula
C10H13N3O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)N=C(N)N
InChI
InChI=1S/C10H13N3O2/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12/h3-5H,1-2H3,(H4,11,12,13)
InChIKey
KUPZXJAHIUUBLH-UHFFFAOYSA-N
Compound name
methyl 3-(diaminomethylideneamino)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

207.10077 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.10805 145.8
[M+Na]+ 230.08999 152.6
[M-H]- 206.09349 150.4
[M+NH4]+ 225.13459 164.2
[M+K]+ 246.06393 151.5
[M+H-H2O]+ 190.09803 138.8
[M+HCOO]- 252.09897 172.2
[M+CH3COO]- 266.11462 195.8
[M+Na-2H]- 228.07544 148.7
[M]+ 207.10022 144.4
[M]- 207.10132 144.4
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

patents stripe