CID 135444358

103291-47-0

Structural Information

Molecular Formula
C18H25N5O2S
SMILES
CC1(CC2=C(C(=NCCCC(=O)O)C1)SC3=NC=NC(=C3N2)N(C)C)C
InChI
InChI=1S/C18H25N5O2S/c1-18(2)8-11(19-7-5-6-13(24)25)15-12(9-18)22-14-16(23(3)4)20-10-21-17(14)26-15/h10,22H,5-9H2,1-4H3,(H,24,25)
InChIKey
GRNQMHDTIMOAID-UHFFFAOYSA-N
Compound name
4-[[4-(dimethylamino)-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

375.17288 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.18016 185.6
[M+Na]+ 398.16210 191.4
[M-H]- 374.16560 185.6
[M+NH4]+ 393.20670 197.6
[M+K]+ 414.13604 186.7
[M+H-H2O]+ 358.17014 177.1
[M+HCOO]- 420.17108 194.0
[M+CH3COO]- 434.18673 224.2
[M+Na-2H]- 396.14755 188.7
[M]+ 375.17233 186.7
[M]- 375.17343 186.7
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